MMsINC Database Search


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MMsINC code: MMs00894201

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1N(C=C(c2c1cccc2)C(=O)NCc1cccnc1)c1cc(C)c(cc1)C

InChI:

InChI=1/C24H21N3O2/c1-16-9-10-19(12-17(16)2)27-15-22(20-7-3-4-8-21(20)24(27)29)23(28)26-14-18-6-5-11-25-13-18/h3-13,15H,14H2,1-2H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.581 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.28361	SlogP: 4.28254	Reactive groups: 0

Topological Properties
Globularity: 0.0999457	Sterimol/B1: 3.35174	Sterimol/B2: 3.62508	Sterimol/B3: 4.53222
Sterimol/B4: 11.5524	Sterimol/L: 14.2584

Surface and Volume Properties
Accessible surface: 671.338	Positive charged surface: 409.398	Negative charged surface: 261.94	Volume: 376.625
Hydrophobic surface: 588.814	Hydrophilic surface: 82.524

Pharmacophoric Properties
Hydrogen bond donors: 1	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.