MMsINC Database Search


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MMsINC code: MMs01136420

Type: Neutral
Formula: C₁₈H₂₂ClN₃O₂

SMILES:

Clc1ccc(cc1)-c1nc(on1)C1CCCN(C1)C(=O)CCCC

InChI:

InChI=1/C18H22ClN3O2/c1-2-3-6-16(23)22-11-4-5-14(12-22)18-20-17(21-24-18)13-7-9-15(19)10-8-13/h7-10,14H,2-6,11-12H2,1H3/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0552 kcal/mol

Physical Properties
Molecular Weight: 347.846 g/mol	logS: -5.68614	SlogP: 4.2862	Reactive groups: 0

Topological Properties
Globularity: 0.0398046	Sterimol/B1: 2.27802	Sterimol/B2: 3.24005	Sterimol/B3: 3.49686
Sterimol/B4: 7.20251	Sterimol/L: 21.1514

Surface and Volume Properties
Accessible surface: 622.585	Positive charged surface: 378.686	Negative charged surface: 243.899	Volume: 330.625
Hydrophobic surface: 526.874	Hydrophilic surface: 95.711

Pharmacophoric Properties
Hydrogen bond donors: 0	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.