MMsINC Database Search


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MMsINC code: MMs02873648

Type: Neutral
Formula: C₁₆H₁₅N

SMILES:

n1(c2c(c3c1cccc3)cccc2)\C(=C/C)\C

InChI:

InChI=1/C16H15N/c1-3-12(2)17-15-10-6-4-8-13(15)14-9-5-7-11-16(14)17/h3-11H,1-2H3/b12-3-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.1217 kcal/mol

Physical Properties
Molecular Weight: 221.303 g/mol	logS: -4.00156	SlogP: 4.6752	Reactive groups: 0

Topological Properties
Globularity: 0.254827	Sterimol/B1: 2.24867	Sterimol/B2: 3.19741	Sterimol/B3: 6.00492
Sterimol/B4: 7.17045	Sterimol/L: 11.9338

Surface and Volume Properties
Accessible surface: 444.255	Positive charged surface: 250.628	Negative charged surface: 184.695	Volume: 238.875
Hydrophobic surface: 433.565	Hydrophilic surface: 10.69

Pharmacophoric Properties
Hydrogen bond donors: 0	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.