MMsINC Database Search


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MMsINC code: MMs02248908

Type: Neutral
Formula: C₁₈H₁₅N

SMILES:

[nH]1c2c(cccc2)c(C=2Cc3c(C=2)cccc3)c1C

InChI:

InChI=1/C18H15N/c1-12-18(16-8-4-5-9-17(16)19-12)15-10-13-6-2-3-7-14(13)11-15/h2-10,19H,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4464 kcal/mol

Physical Properties
Molecular Weight: 245.325 g/mol	logS: -4.74236	SlogP: 4.57299	Reactive groups: 0

Topological Properties
Globularity: 0.0975834	Sterimol/B1: 2.23141	Sterimol/B2: 3.91274	Sterimol/B3: 3.98781
Sterimol/B4: 8.14092	Sterimol/L: 14.4332

Surface and Volume Properties
Accessible surface: 488.469	Positive charged surface: 288.544	Negative charged surface: 194.389	Volume: 259.625
Hydrophobic surface: 460.35	Hydrophilic surface: 28.119

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.