MMsINC Database Search


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MMsINC code: MMs00978721

Type: Neutral
Formula: C₁₉H₁₈Cl₂N₂O

SMILES:

Clc1cc(N2C(N3C(CCC3)C2=O)c2ccc(cc2)C)ccc1Cl

InChI:

InChI=1/C19H18Cl2N2O/c1-12-4-6-13(7-5-12)18-22-10-2-3-17(22)19(24)23(18)14-8-9-15(20)16(21)11-14/h4-9,11,17-18H,2-3,10H2,1H3/t17-,18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.667 kcal/mol

Physical Properties
Molecular Weight: 361.272 g/mol	logS: -5.67122	SlogP: 4.90712	Reactive groups: 0

Topological Properties
Globularity: 0.186058	Sterimol/B1: 2.47472	Sterimol/B2: 2.75844	Sterimol/B3: 4.89784
Sterimol/B4: 9.75304	Sterimol/L: 12.7396

Surface and Volume Properties
Accessible surface: 549.194	Positive charged surface: 294.899	Negative charged surface: 254.296	Volume: 323.375
Hydrophobic surface: 512.738	Hydrophilic surface: 36.456

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.