MMsINC Database Search


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MMsINC code: MMs01088973

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(ccc1C1=Cc3c(NC1CC=C)cccc3)cccc2

InChI:

InChI=1/C21H18N2/c1-2-7-20-17(14-16-9-4-6-11-19(16)23-20)21-13-12-15-8-3-5-10-18(15)22-21/h2-6,8-14,20,23H,1,7H2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.0222 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -5.02011	SlogP: 5.1456	Reactive groups: 0

Topological Properties
Globularity: 0.0415743	Sterimol/B1: 2.097	Sterimol/B2: 2.50484	Sterimol/B3: 4.22971
Sterimol/B4: 8.82083	Sterimol/L: 16.4712

Surface and Volume Properties
Accessible surface: 550.281	Positive charged surface: 311.088	Negative charged surface: 234.244	Volume: 308.125
Hydrophobic surface: 467.439	Hydrophilic surface: 82.842

Pharmacophoric Properties
Hydrogen bond donors: 1	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.