MMsINC Database Search


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MMsINC code: MMs00788720

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)c1cccnc1)Cc1ccccc1)C

InChI:

InChI=1/C24H21N3O2/c1-17-9-10-19-13-21(23(28)26-22(19)12-17)16-27(15-18-6-3-2-4-7-18)24(29)20-8-5-11-25-14-20/h2-14H,15-16H2,1H3,(H,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=151.953 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.04294	SlogP: 4.33452	Reactive groups: 0

Topological Properties
Globularity: 0.0549301	Sterimol/B1: 3.335	Sterimol/B2: 3.8978	Sterimol/B3: 4.3244
Sterimol/B4: 8.54118	Sterimol/L: 16.6743

Surface and Volume Properties
Accessible surface: 636.146	Positive charged surface: 385.552	Negative charged surface: 250.594	Volume: 372.625
Hydrophobic surface: 540.176	Hydrophilic surface: 95.97

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.