MMsINC Database Search


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MMsINC code: MMs00698616

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(c3c(cccc3)c1Nc1cc(ccc1C)C)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.641 kcal/mol

Physical Properties
Molecular Weight: 298.389 g/mol	logS: -6.41727	SlogP: 5.74844	Reactive groups: 0

Topological Properties
Globularity: 0.0371783	Sterimol/B1: 2.23955	Sterimol/B2: 3.41691	Sterimol/B3: 3.94924
Sterimol/B4: 8.55917	Sterimol/L: 13.4745

Surface and Volume Properties
Accessible surface: 541.292	Positive charged surface: 292.678	Negative charged surface: 232.208	Volume: 307.5
Hydrophobic surface: 521.415	Hydrophilic surface: 19.877

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.