MMsINC Database Search


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MMsINC code: MMs02154486

Type: Neutral
Formula: C₁₉H₁₈Cl₂N₄O

SMILES:

Clc1cc(NC(=O)N2CCN(CC2)c2c3c([nH]cc3)ccc2)ccc1Cl

InChI:

InChI=1/C19H18Cl2N4O/c20-15-5-4-13(12-16(15)21)23-19(26)25-10-8-24(9-11-25)18-3-1-2-17-14(18)6-7-22-17/h1-7,12,22H,8-11H2,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.292 kcal/mol

Physical Properties
Molecular Weight: 389.286 g/mol	logS: -4.95127	SlogP: 4.8288	Reactive groups: 0

Topological Properties
Globularity: 0.0643424	Sterimol/B1: 2.31122	Sterimol/B2: 2.51277	Sterimol/B3: 4.99196
Sterimol/B4: 6.40727	Sterimol/L: 19.3703

Surface and Volume Properties
Accessible surface: 622.043	Positive charged surface: 331.818	Negative charged surface: 286.943	Volume: 343.875
Hydrophobic surface: 525.804	Hydrophilic surface: 96.239

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.