MMsINC Database Search


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MMsINC code: MMs02379316

Type: Neutral
Formula: C₁₃H₁₅N

SMILES:

[nH]1c2CC(CCc2c2c1cccc2)C

InChI:

InChI=1/C13H15N/c1-9-6-7-11-10-4-2-3-5-12(10)14-13(11)8-9/h2-5,9,14H,6-8H2,1H3/t9-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.1606 kcal/mol

Physical Properties
Molecular Weight: 185.27 g/mol	logS: -3.27881	SlogP: 3.29264	Reactive groups: 0

Topological Properties
Globularity: 0.0383955	Sterimol/B1: 2.79655	Sterimol/B2: 3.09182	Sterimol/B3: 3.6432
Sterimol/B4: 4.25471	Sterimol/L: 12.9068

Surface and Volume Properties
Accessible surface: 399.682	Positive charged surface: 274.439	Negative charged surface: 119.833	Volume: 200.5
Hydrophobic surface: 350.148	Hydrophilic surface: 49.534

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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: no related molecules available.