MMsINC Database Search


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MMsINC code: MMs03432372

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=128.998 kcal/mol

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

Topological Properties
Globularity: 0.295191	Sterimol/B1: 2.46058	Sterimol/B2: 4.56458	Sterimol/B3: 4.95652
Sterimol/B4: 8.86949	Sterimol/L: 13.8791

Surface and Volume Properties
Accessible surface: 546.908	Positive charged surface: 314.524	Negative charged surface: 222.31	Volume: 305
Hydrophobic surface: 508.948	Hydrophilic surface: 37.96

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.