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MMsINC code: MMs01023452

Type: Ionized
Formula: C₂₁H₂₈ClN₄O+

SMILES:

Clc1cc(NC(=O)NCCC[NH+]2CCN(CC2)c2ccccc2)ccc1C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.157 kcal/mol

Physical Properties
Molecular Weight: 387.935 g/mol	logS: -4.26881	SlogP: 2.56512	Reactive groups: 0

Topological Properties
Globularity: 0.0251742	Sterimol/B1: 2.51345	Sterimol/B2: 3.30655	Sterimol/B3: 3.67003
Sterimol/B4: 7.79288	Sterimol/L: 21.9679

Surface and Volume Properties
Accessible surface: 713.439	Positive charged surface: 473.692	Negative charged surface: 239.746	Volume: 389.25
Hydrophobic surface: 613.258	Hydrophilic surface: 100.181

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs01023451
CHEMDIV-ZINC06785760