MMsINC Database Search


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MMsINC code: MMs02817404

Type: Neutral
Formula: C₂₁H₂₀ClN₄+

SMILES:

Clc1ccc(cc1)-c1c2c([n+](cnc2N)CC)n(c1)-c1ccc(cc1)C

InChI:

InChI=1/C21H19ClN4/c1-3-25-13-24-20(23)19-18(15-6-8-16(22)9-7-15)12-26(21(19)25)17-10-4-14(2)5-11-17/h4-13,23H,3H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.931 kcal/mol

Physical Properties
Molecular Weight: 363.872 g/mol	logS: -7.39613	SlogP: 4.81032	Reactive groups: 0

Topological Properties
Globularity: 0.0547808	Sterimol/B1: 2.18867	Sterimol/B2: 2.56466	Sterimol/B3: 3.88811
Sterimol/B4: 8.12354	Sterimol/L: 17.4349

Surface and Volume Properties
Accessible surface: 604.114	Positive charged surface: 347.026	Negative charged surface: 252.781	Volume: 350.625
Hydrophobic surface: 487.086	Hydrophilic surface: 117.028

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.