MMsINC Database Search


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MMsINC code: MMs01034370

Type: Neutral
Formula: C₁₈H₂₂ClN₃O

SMILES:

Clc1cc(ccc1)CNC(=O)Cn1nc2CCCCCCc2c1

InChI:

InChI=1/C18H22ClN3O/c19-16-8-5-6-14(10-16)11-20-18(23)13-22-12-15-7-3-1-2-4-9-17(15)21-22/h5-6,8,10,12H,1-4,7,9,11,13H2,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.4515 kcal/mol

Physical Properties
Molecular Weight: 331.847 g/mol	logS: -4.50894	SlogP: 4.04464	Reactive groups: 0

Topological Properties
Globularity: 0.0647839	Sterimol/B1: 2.55581	Sterimol/B2: 3.48621	Sterimol/B3: 4.99537
Sterimol/B4: 5.10966	Sterimol/L: 17.5419

Surface and Volume Properties
Accessible surface: 600.398	Positive charged surface: 386.276	Negative charged surface: 214.122	Volume: 319.125
Hydrophobic surface: 528.507	Hydrophilic surface: 71.891

Pharmacophoric Properties
Hydrogen bond donors: 1	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.