MMsINC Database Search


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MMsINC code: MMs03135797

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

[nH]1c2CCc3ccc(CCc1cc2)cc3

InChI:

InChI=1/C14H15N/c1-2-12-4-3-11(1)5-7-13-9-10-14(15-13)8-6-12/h1-4,9-10,15H,5-8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.359 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -2.21724	SlogP: 2.89838	Reactive groups: 0

Topological Properties
Globularity: 0.28513	Sterimol/B1: 2.22126	Sterimol/B2: 3.22031	Sterimol/B3: 3.90483
Sterimol/B4: 6.2466	Sterimol/L: 9.5955

Surface and Volume Properties
Accessible surface: 369.898	Positive charged surface: 267.054	Negative charged surface: 102.843	Volume: 203.75
Hydrophobic surface: 350.52	Hydrophilic surface: 19.378

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.