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MMsINC code: MMs00911000

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(NCc1ccc(cc1)C)c1cc(nc2c1cccc2)Nc1ccccc1

InChI:

InChI=1/C24H21N3O/c1-17-11-13-18(14-12-17)16-25-24(28)21-15-23(26-19-7-3-2-4-8-19)27-22-10-6-5-9-20(21)22/h2-15H,16H2,1H3,(H,25,28)(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.1063 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.29295	SlogP: 5.48322	Reactive groups: 0

Topological Properties
Globularity: 0.0384055	Sterimol/B1: 3.56048	Sterimol/B2: 3.75449	Sterimol/B3: 4.03066
Sterimol/B4: 9.41189	Sterimol/L: 18.1774

Surface and Volume Properties
Accessible surface: 669.577	Positive charged surface: 387.454	Negative charged surface: 277.273	Volume: 367
Hydrophobic surface: 594.352	Hydrophilic surface: 75.225

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

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Ions/Tautomers related molecules: no related molecules available.