MMsINC Database Search


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MMsINC code: MMs02171430

Type: Neutral
Formula: C₂₀H₁₈ClN₃O

SMILES:

Clc1cc2nccc(N3CCN(CC3)C(=O)c3ccccc3)c2cc1

InChI:

InChI=1/C20H18ClN3O/c21-16-6-7-17-18(14-16)22-9-8-19(17)23-10-12-24(13-11-23)20(25)15-4-2-1-3-5-15/h1-9,14H,10-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.967 kcal/mol

Physical Properties
Molecular Weight: 351.837 g/mol	logS: -4.61844	SlogP: 3.8506	Reactive groups: 0

Topological Properties
Globularity: 0.102023	Sterimol/B1: 2.17279	Sterimol/B2: 3.66637	Sterimol/B3: 5.70993
Sterimol/B4: 5.76334	Sterimol/L: 17.4443

Surface and Volume Properties
Accessible surface: 593.197	Positive charged surface: 339.827	Negative charged surface: 249.079	Volume: 328.625
Hydrophobic surface: 526.718	Hydrophilic surface: 66.479

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.