MMsINC Database Search


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MMsINC code: MMs02300376

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

N#CC(C(C)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H15N/c1-13(14-8-4-2-5-9-14)16(12-17)15-10-6-3-7-11-15/h2-11,13,16H,1H3/t13-,16+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.1239 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -4.01643	SlogP: 4.09748	Reactive groups: 0

Topological Properties
Globularity: 0.329209	Sterimol/B1: 3.45974	Sterimol/B2: 3.55376	Sterimol/B3: 4.05044
Sterimol/B4: 7.42801	Sterimol/L: 10.2438

Surface and Volume Properties
Accessible surface: 449.862	Positive charged surface: 252.478	Negative charged surface: 197.385	Volume: 241.5
Hydrophobic surface: 369.988	Hydrophilic surface: 79.874

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.