MMsINC Database Search


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MMsINC code: MMs01744788

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C1N(C(=O)CC1Nc1c2c(ccc1)cccc2)c1ccc(cc1)C

InChI:

InChI=1/C21H18N2O2/c1-14-9-11-16(12-10-14)23-20(24)13-19(21(23)25)22-18-8-4-6-15-5-2-3-7-17(15)18/h2-12,19,22H,13H2,1H3/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=111.58 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.84165	SlogP: 3.89222	Reactive groups: 0

Topological Properties
Globularity: 0.119702	Sterimol/B1: 2.5535	Sterimol/B2: 4.6034	Sterimol/B3: 5.32843
Sterimol/B4: 6.90295	Sterimol/L: 16.9976

Surface and Volume Properties
Accessible surface: 590.647	Positive charged surface: 316.682	Negative charged surface: 262.822	Volume: 320.75
Hydrophobic surface: 517.453	Hydrophilic surface: 73.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.