MMsINC Database Search


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MMsINC code: MMs02995080

Type: Neutral
Formula: C₁₄H₁₅N

SMILES:

n1c(cccc1C(C)C)-c1ccccc1

InChI:

InChI=1/C14H15N/c1-11(2)13-9-6-10-14(15-13)12-7-4-3-5-8-12/h3-11H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.0729 kcal/mol

Physical Properties
Molecular Weight: 197.281 g/mol	logS: -3.23885	SlogP: 3.872	Reactive groups: 0

Topological Properties
Globularity: 0.0547048	Sterimol/B1: 2.06044	Sterimol/B2: 3.07822	Sterimol/B3: 4.70796
Sterimol/B4: 6.16954	Sterimol/L: 13.3237

Surface and Volume Properties
Accessible surface: 433.745	Positive charged surface: 256.924	Negative charged surface: 172.091	Volume: 217
Hydrophobic surface: 384.195	Hydrophilic surface: 49.55

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