MMsINC Database Search


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MMsINC code: MMs03432344

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1ccn(c1)C(c1c2c(ccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H18N2/c1-16-9-11-18(12-10-16)21(23-14-13-22-15-23)20-8-4-6-17-5-2-3-7-19(17)20/h2-15,21H,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=129.206 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -5.77071	SlogP: 5.07792	Reactive groups: 0

Topological Properties
Globularity: 0.292035	Sterimol/B1: 2.41678	Sterimol/B2: 4.5208	Sterimol/B3: 5.03728
Sterimol/B4: 8.84163	Sterimol/L: 14.1487

Surface and Volume Properties
Accessible surface: 547.911	Positive charged surface: 312.029	Negative charged surface: 226.032	Volume: 307.875
Hydrophobic surface: 509.442	Hydrophilic surface: 38.469

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.