MMsINC Database Search


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MMsINC code: MMs00887353

Type: Neutral
Formula: C₂₄H₂₁N₃O₂

SMILES:

O(CC)c1ccc(cc1)-c1nc2c(cccc2)c(c1)C(=O)NCc1ccncc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=103.36 kcal/mol

Physical Properties
Molecular Weight: 383.451 g/mol	logS: -5.40208	SlogP: 4.8919	Reactive groups: 0

Topological Properties
Globularity: 0.0375341	Sterimol/B1: 3.61702	Sterimol/B2: 3.71349	Sterimol/B3: 6.44021
Sterimol/B4: 9.33485	Sterimol/L: 15.7804

Surface and Volume Properties
Accessible surface: 692.039	Positive charged surface: 436.231	Negative charged surface: 244.737	Volume: 378
Hydrophobic surface: 585.667	Hydrophilic surface: 106.372

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.