MMsINC Database Search


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MMsINC code: MMs02649997

Type: Neutral
Formula: C₁₅H₂₄N₂

SMILES:

N1(CCN(CC1)C)C(CCc1ccccc1)C

InChI:

InChI=1/C15H24N2/c1-14(17-12-10-16(2)11-13-17)8-9-15-6-4-3-5-7-15/h3-7,14H,8-13H2,1-2H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.2206 kcal/mol

Physical Properties
Molecular Weight: 232.371 g/mol	logS: -1.89351	SlogP: 2.25507	Reactive groups: 0

Topological Properties
Globularity: 0.0924181	Sterimol/B1: 2.29196	Sterimol/B2: 2.38305	Sterimol/B3: 4.50048
Sterimol/B4: 7.08009	Sterimol/L: 14.9703

Surface and Volume Properties
Accessible surface: 486.33	Positive charged surface: 373.503	Negative charged surface: 112.827	Volume: 262.25
Hydrophobic surface: 464.506	Hydrophilic surface: 21.824

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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

MMs02649998
PUBCHEM-ZINC00280492