MMsINC Database Search


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MMsINC code: MMs00883211

Type: Neutral
Formula: C₁₈H₁₉Cl₂N₃O

SMILES:

Clc1cc(N2CCN(CC2)C(=O)Nc2ccc(cc2)C)ccc1Cl

InChI:

InChI=1/C18H19Cl2N3O/c1-13-2-4-14(5-3-13)21-18(24)23-10-8-22(9-11-23)15-6-7-16(19)17(20)12-15/h2-7,12H,8-11H2,1H3,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.629 kcal/mol

Physical Properties
Molecular Weight: 364.276 g/mol	logS: -5.13529	SlogP: 4.65592	Reactive groups: 0

Topological Properties
Globularity: 0.0373745	Sterimol/B1: 3.16319	Sterimol/B2: 4.12364	Sterimol/B3: 4.28189
Sterimol/B4: 4.62294	Sterimol/L: 19.7802

Surface and Volume Properties
Accessible surface: 605.977	Positive charged surface: 330.038	Negative charged surface: 275.94	Volume: 328.625
Hydrophobic surface: 558.79	Hydrophilic surface: 47.187

Pharmacophoric Properties
Hydrogen bond donors: 1	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.