MMsINC Database Search


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MMsINC code: MMs03203185

Type: Neutral
Formula: C₁₈H₃₂N₂

SMILES:

N(C(CC)C)(C(CC)C)c1ccc(NC(CC)C)cc1

InChI:

InChI=1/C18H32N2/c1-7-14(4)19-17-10-12-18(13-11-17)20(15(5)8-2)16(6)9-3/h10-16,19H,7-9H2,1-6H3/t14-,15+,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=137.302 kcal/mol

Physical Properties
Molecular Weight: 276.468 g/mol	logS: -3.67732	SlogP: 5.3004	Reactive groups: 0

Topological Properties
Globularity: 0.160323	Sterimol/B1: 3.28889	Sterimol/B2: 3.56383	Sterimol/B3: 5.34032
Sterimol/B4: 6.42031	Sterimol/L: 13.8222

Surface and Volume Properties
Accessible surface: 558.954	Positive charged surface: 391.406	Negative charged surface: 167.548	Volume: 319.375
Hydrophobic surface: 428.142	Hydrophilic surface: 130.812

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.