MMsINC Database Search


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MMsINC code: MMs01727786

Type: Neutral
Formula: C₁₄H₂₄N₂

SMILES:

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

InChI:

InChI=1/C14H24N2/c1-5-11(3)15-13-7-9-14(10-8-13)16-12(4)6-2/h7-12,15-16H,5-6H2,1-4H3/t11-,12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.1327 kcal/mol

Physical Properties
Molecular Weight: 220.36 g/mol	logS: -2.69018	SlogP: 4.1074	Reactive groups: 0

Topological Properties
Globularity: 0.105788	Sterimol/B1: 2.43962	Sterimol/B2: 3.53188	Sterimol/B3: 4.29879
Sterimol/B4: 5.5081	Sterimol/L: 14.9631

Surface and Volume Properties
Accessible surface: 502.826	Positive charged surface: 355.516	Negative charged surface: 147.31	Volume: 258.625
Hydrophobic surface: 397.944	Hydrophilic surface: 104.882

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

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.