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MMsINC code: MMs01023447

Type: Neutral
Formula: C₂₁H₂₇ClN₄O

SMILES:

Clc1cc(ccc1NC(=O)NCCCN1CCN(CC1)c1ccccc1)C

InChI:

InChI=1/C21H27ClN4O/c1-17-8-9-20(19(22)16-17)24-21(27)23-10-5-11-25-12-14-26(15-13-25)18-6-3-2-4-7-18/h2-4,6-9,16H,5,10-15H2,1H3,(H2,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.531 kcal/mol

Physical Properties
Molecular Weight: 386.927 g/mol	logS: -4.60665	SlogP: 3.98222	Reactive groups: 0

Topological Properties
Globularity: 0.0242794	Sterimol/B1: 2.91875	Sterimol/B2: 4.1336	Sterimol/B3: 4.60395
Sterimol/B4: 4.71662	Sterimol/L: 23.5727

Surface and Volume Properties
Accessible surface: 702.164	Positive charged surface: 458.783	Negative charged surface: 243.381	Volume: 377.875
Hydrophobic surface: 629.014	Hydrophilic surface: 73.15

Pharmacophoric Properties
Hydrogen bond donors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs01023448
CHEMDIV-ZINC06785754