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IBS-ZINC02098681

MMsINC code: MMs01784360

Type: Ionized
Formula: C₂₅H₃₃N₂O₃+

SMILES:

O(C)c1ccc(cc1)C1[NH+](CCC2(O)C1CCCC2)CC(=O)NCc1ccccc1

InChI:

InChI=1/C25H32N2O3/c1-30-21-12-10-20(11-13-21)24-22-9-5-6-14-25(22,29)15-16-27(24)18-23(28)26-17-19-7-3-2-4-8-19/h2-4,7-8,10-13,22,24,29H,5-6,9,14-18H2,1H3,(H,26,28)/p+1/t22-,24+,25+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.763 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 409.55 g/mol	logS: -4.71656	SlogP: 2.6245	Reactive groups: 0

Topological Properties
Globularity: 0.104955	Sterimol/B1: 2.56869	Sterimol/B2: 2.91347	Sterimol/B3: 5.26205
Sterimol/B4: 10.9573	Sterimol/L: 18.2991

Surface and Volume Properties
Accessible surface: 715.121	Positive charged surface: 533.117	Negative charged surface: 182.005	Volume: 422.625
Hydrophobic surface: 626.166	Hydrophilic surface: 88.955

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
Chiral centers: 3

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01784359
IBS-ZINC02098681