MMsINC Database Search


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MMsINC code: MMs01693756

Type: Neutral
Formula: C₂₃H₂₁N₃O₂

SMILES:

O=C(NC1CC1)c1ccccc1NC(=O)c1cc(nc2c1cccc2)C1CC1

InChI:

InChI=1/C23H21N3O2/c27-22(24-15-11-12-15)17-6-2-4-8-20(17)26-23(28)18-13-21(14-9-10-14)25-19-7-3-1-5-16(18)19/h1-8,13-15H,9-12H2,(H,24,27)(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.603 kcal/mol

Physical Properties
Molecular Weight: 371.44 g/mol	logS: -5.25681	SlogP: 4.2567	Reactive groups: 0

Topological Properties
Globularity: 0.0827053	Sterimol/B1: 2.9817	Sterimol/B2: 3.95766	Sterimol/B3: 5.18079
Sterimol/B4: 8.76438	Sterimol/L: 16.5187

Surface and Volume Properties
Accessible surface: 649.975	Positive charged surface: 385.93	Negative charged surface: 258.509	Volume: 363.5
Hydrophobic surface: 500.727	Hydrophilic surface: 149.248

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.