MMsINC Database Search


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MMsINC code: MMs03168903

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(cccc2)c(c2c1cccc2)-c1ccc(N(C)C)cc1

InChI:

InChI=1/C21H18N2/c1-23(2)16-13-11-15(12-14-16)21-17-7-3-5-9-19(17)22-20-10-6-4-8-18(20)21/h3-14H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.426 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -6.17389	SlogP: 5.121	Reactive groups: 0

Topological Properties
Globularity: 0.0703814	Sterimol/B1: 2.42713	Sterimol/B2: 4.46692	Sterimol/B3: 5.37455
Sterimol/B4: 6.65389	Sterimol/L: 14.3978

Surface and Volume Properties
Accessible surface: 548.249	Positive charged surface: 356.066	Negative charged surface: 182.486	Volume: 308.875
Hydrophobic surface: 521.776	Hydrophilic surface: 26.473

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.