MMsINC Database Search


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MMsINC code: MMs00164668

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O=C1Nc2cc(ccc2C=C1CN(C(=O)c1ccccc1)Cc1cccnc1)C

InChI:

InChI=1/C24H21N3O2/c1-17-9-10-20-13-21(23(28)26-22(20)12-17)16-27(15-18-6-5-11-25-14-18)24(29)19-7-3-2-4-8-19/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)=128.969 kcal/mol

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

Topological Properties
Globularity: 0.0787702	Sterimol/B1: 2.56112	Sterimol/B2: 4.69367	Sterimol/B3: 6.68062
Sterimol/B4: 6.6994	Sterimol/L: 16.3871

Surface and Volume Properties
Accessible surface: 635.457	Positive charged surface: 390.589	Negative charged surface: 244.868	Volume: 373.5
Hydrophobic surface: 537.856	Hydrophilic surface: 97.601

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.