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MMsINC code: MMs00962335

Type: Ionized
Formula: C₂₃H₂₈ClN₄O+

SMILES:

Clc1cc(N2CC[NH+](CC2)CCNC(=O)Cc2c3c(n(c2)C)cccc3)ccc1

InChI:

InChI=1/C23H27ClN4O/c1-26-17-18(21-7-2-3-8-22(21)26)15-23(29)25-9-10-27-11-13-28(14-12-27)20-6-4-5-19(24)16-20/h2-8,16-17H,9-15H2,1H3,(H,25,29)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.462 kcal/mol

Physical Properties
Molecular Weight: 411.957 g/mol	logS: -4.25477	SlogP: 2.25467	Reactive groups: 0

Topological Properties
Globularity: 0.0460158	Sterimol/B1: 3.09716	Sterimol/B2: 3.7982	Sterimol/B3: 4.5946
Sterimol/B4: 6.69202	Sterimol/L: 21.323

Surface and Volume Properties
Accessible surface: 720.673	Positive charged surface: 485.254	Negative charged surface: 230.887	Volume: 411.125
Hydrophobic surface: 646.333	Hydrophilic surface: 74.34

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00962334
CHEMDIV-ZINC04901997