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IBS-ZINC02277372

MMsINC code: MMs01822133

Type: Ionized
Formula: C₂₃H₃₃N₄O₃+

SMILES:

O(C(=O)c1[nH]c2c(cccc2)c1NC(=O)CCN1CC[NH+](CC1)C1CCCCC1)C

InChI:

InChI=1/C23H32N4O3/c1-30-23(29)22-21(18-9-5-6-10-19(18)24-22)25-20(28)11-12-26-13-15-27(16-14-26)17-7-3-2-4-8-17/h5-6,9-10,17,24H,2-4,7-8,11-16H2,1H3,(H,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3271 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.542 g/mol	logS: -3.68481	SlogP: 1.8163	Reactive groups: 0

Topological Properties
Globularity: 0.027165	Sterimol/B1: 1.98418	Sterimol/B2: 3.44878	Sterimol/B3: 3.75875
Sterimol/B4: 10.6879	Sterimol/L: 21.3666

Surface and Volume Properties
Accessible surface: 739.943	Positive charged surface: 573.999	Negative charged surface: 160.57	Volume: 415.75
Hydrophobic surface: 627.999	Hydrophilic surface: 111.944

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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:

MMs01822132
IBS-ZINC02277372