MMsINC Database Search


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MMsINC code: MMs00567139

Type: Neutral
Formula: C₂₀H₁₈ClN₃O

SMILES:

Clc1ccc(cc1)-c1n[nH]c2c1C(N(CCC)C2=O)c1ccccc1

InChI:

InChI=1/C20H18ClN3O/c1-2-12-24-19(14-6-4-3-5-7-14)16-17(22-23-18(16)20(24)25)13-8-10-15(21)11-9-13/h3-11,19H,2,12H2,1H3,(H,22,23)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.0598 kcal/mol

Physical Properties
Molecular Weight: 351.837 g/mol	logS: -5.56273	SlogP: 4.7808	Reactive groups: 0

Topological Properties
Globularity: 0.0994893	Sterimol/B1: 2.87221	Sterimol/B2: 4.76725	Sterimol/B3: 5.22293
Sterimol/B4: 5.95147	Sterimol/L: 15.6585

Surface and Volume Properties
Accessible surface: 561.743	Positive charged surface: 305.579	Negative charged surface: 256.165	Volume: 329.125
Hydrophobic surface: 430.256	Hydrophilic surface: 131.487

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.