MMsINC Database Search


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MMsINC code: MMs00771404

Type: Ionized
Formula: C₂₅H₃₃N₂O₃+

SMILES:

O(C(=O)C1CCN(CC1)C(=O)C1CC[NH+](CC1)Cc1c2c(ccc1)cccc2)CC

InChI:

InChI=1/C25H32N2O3/c1-2-30-25(29)21-12-16-27(17-13-21)24(28)20-10-14-26(15-11-20)18-22-8-5-7-19-6-3-4-9-23(19)22/h3-9,20-21H,2,10-18H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.0062 kcal/mol

Physical Properties
Molecular Weight: 409.55 g/mol	logS: -4.5295	SlogP: 2.7028	Reactive groups: 0

Topological Properties
Globularity: 0.0519644	Sterimol/B1: 3.19368	Sterimol/B2: 4.67483	Sterimol/B3: 4.84874
Sterimol/B4: 5.43235	Sterimol/L: 22.0506

Surface and Volume Properties
Accessible surface: 733.568	Positive charged surface: 520.866	Negative charged surface: 203.673	Volume: 421.375
Hydrophobic surface: 634.432	Hydrophilic surface: 99.136

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

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:

MMs00771403
CHEMBRIDGE-ZINC04551102