MMsINC Database Search


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MMsINC code: MMs01229313

Type: Neutral
Formula: C₂₁H₁₈N₂O₂

SMILES:

O=C1N(c2c3c1cccc3c(NC(=O)Cc1ccccc1)cc2)CC

InChI:

InChI=1/C21H18N2O2/c1-2-23-18-12-11-17(15-9-6-10-16(20(15)18)21(23)25)22-19(24)13-14-7-4-3-5-8-14/h3-12H,2,13H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.301 kcal/mol

Physical Properties
Molecular Weight: 330.387 g/mol	logS: -5.83993	SlogP: 4.00107	Reactive groups: 0

Topological Properties
Globularity: 0.0460049	Sterimol/B1: 2.47395	Sterimol/B2: 2.86003	Sterimol/B3: 4.56118
Sterimol/B4: 8.76163	Sterimol/L: 16.5597

Surface and Volume Properties
Accessible surface: 589.925	Positive charged surface: 349.446	Negative charged surface: 230.299	Volume: 322.5
Hydrophobic surface: 496.193	Hydrophilic surface: 93.732

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

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Ions/Tautomers related molecules: no related molecules available.