MMsINC Database Search


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MMsINC code: MMs01863983

Type: Neutral
Formula: C₂₃H₂₂ClN₄+

SMILES:

Clc1ccc(cc1)Cc1c(C)c(c2[n+](c3c([nH]2)cccc3)c1NC(C)C)C#N

InChI:

InChI=1/C23H21ClN4/c1-14(2)26-22-18(12-16-8-10-17(24)11-9-16)15(3)19(13-25)23-27-20-6-4-5-7-21(20)28(22)23/h4-11,14H,12H2,1-3H3,(H,26,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=206.076 kcal/mol

Physical Properties
Molecular Weight: 389.91 g/mol	logS: -7.52259	SlogP: 5.15117	Reactive groups: 0

Topological Properties
Globularity: 0.129241	Sterimol/B1: 3.07446	Sterimol/B2: 4.08539	Sterimol/B3: 5.50517
Sterimol/B4: 8.67989	Sterimol/L: 15.2282

Surface and Volume Properties
Accessible surface: 592.946	Positive charged surface: 312.566	Negative charged surface: 280.38	Volume: 370.125
Hydrophobic surface: 445.258	Hydrophilic surface: 147.688

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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: no related molecules available.