MMsINC Database Search


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MMsINC code: MMs02881034

Type: Neutral
Formula: C₂₁H₁₈N₂

SMILES:

n1c2c(c3c(cc2)cccc3)ccc1-c1ccc(N(C)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=109.187 kcal/mol

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

Topological Properties
Globularity: 0.00348242	Sterimol/B1: 2.37539	Sterimol/B2: 2.5155	Sterimol/B3: 3.20096
Sterimol/B4: 5.31724	Sterimol/L: 18.3969

Surface and Volume Properties
Accessible surface: 557.966	Positive charged surface: 332.089	Negative charged surface: 203.735	Volume: 310
Hydrophobic surface: 539.129	Hydrophilic surface: 18.837

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.