MMsINC Database Search


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MMsINC code: MMs00001008

Type: Neutral
Formula: C₁₂H₁₇N

SMILES:

N1CCCC1Cc1ccc(cc1)C

InChI:

InChI=1/C12H17N/c1-10-4-6-11(7-5-10)9-12-3-2-8-13-12/h4-7,12-13H,2-3,8-9H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.4772 kcal/mol

Physical Properties
Molecular Weight: 175.275 g/mol	logS: -2.21315	SlogP: 2.28949	Reactive groups: 0

Topological Properties
Globularity: 0.0876731	Sterimol/B1: 2.85908	Sterimol/B2: 3.37317	Sterimol/B3: 3.77209
Sterimol/B4: 4.33637	Sterimol/L: 13.048

Surface and Volume Properties
Accessible surface: 411.773	Positive charged surface: 295.667	Negative charged surface: 116.106	Volume: 201
Hydrophobic surface: 396.016	Hydrophilic surface: 15.757

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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

MMs00001009
ACDBLOCKS-ZINC02582599