MMsINC Database Search


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MMsINC code: MMs02549872

Type: Neutral
Formula: C₁₀H₁₃N

SMILES:

Nc1ccccc1C1(CC1)C

InChI:

InChI=1/C10H13N/c1-10(6-7-10)8-4-2-3-5-9(8)11/h2-5H,6-7,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.6165 kcal/mol

Physical Properties
Molecular Weight: 147.221 g/mol	logS: -2.70985	SlogP: 2.3203	Reactive groups: 0

Topological Properties
Globularity: 0.182803	Sterimol/B1: 2.30289	Sterimol/B2: 3.6859	Sterimol/B3: 4.49248
Sterimol/B4: 4.90682	Sterimol/L: 10.0153

Surface and Volume Properties
Accessible surface: 345.819	Positive charged surface: 221.176	Negative charged surface: 124.643	Volume: 166.75
Hydrophobic surface: 272.134	Hydrophilic surface: 73.685

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.