MMsINC Database Search


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MMsINC code: MMs00921630

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(cccc2)c(Nc2ccccc2CC)c2c1cccc2

InChI:

InChI=1/C21H18N2/c1-2-15-9-3-6-12-18(15)23-21-16-10-4-7-13-19(16)22-20-14-8-5-11-17(20)21/h3-14H,2H2,1H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.862 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -6.11611	SlogP: 5.69397	Reactive groups: 0

Topological Properties
Globularity: 0.237028	Sterimol/B1: 2.51005	Sterimol/B2: 5.46139	Sterimol/B3: 6.71927
Sterimol/B4: 7.11478	Sterimol/L: 12.5999

Surface and Volume Properties
Accessible surface: 531.053	Positive charged surface: 301.995	Negative charged surface: 223.155	Volume: 308.375
Hydrophobic surface: 478.818	Hydrophilic surface: 52.235

Pharmacophoric Properties
Hydrogen bond donors: 1	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.