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MMsINC code: MMs01052585

Type: Neutral
Formula: C₂₃H₂₈ClN₃O

SMILES:

Clc1cc(NC(=O)N2CCC(CC2)CN2CCc3c(C2)cccc3)c(cc1)C

InChI:

InChI=1/C23H28ClN3O/c1-17-6-7-21(24)14-22(17)25-23(28)27-12-8-18(9-13-27)15-26-11-10-19-4-2-3-5-20(19)16-26/h2-7,14,18H,8-13,15-16H2,1H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.8488 kcal/mol

Physical Properties
Molecular Weight: 397.95 g/mol	logS: -4.69533	SlogP: 5.21699	Reactive groups: 0

Topological Properties
Globularity: 0.0672961	Sterimol/B1: 2.30014	Sterimol/B2: 4.04248	Sterimol/B3: 4.19994
Sterimol/B4: 7.80879	Sterimol/L: 19.4642

Surface and Volume Properties
Accessible surface: 680.158	Positive charged surface: 432.521	Negative charged surface: 247.637	Volume: 391.875
Hydrophobic surface: 649.333	Hydrophilic surface: 30.825

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

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

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Ions/Tautomers related molecules

MMs01052586
CHEMDIV-ZINC06877314