MMsINC Database Search


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MMsINC code: MMs01180128

Type: Neutral
Formula: C₂₄H₂₁N₃O

SMILES:

O=C(N(Cc1ccccc1)c1cc(ccc1)-c1ccccc1)c1n(cnc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=138.994 kcal/mol

Physical Properties
Molecular Weight: 367.452 g/mol	logS: -6.09431	SlogP: 5.5597	Reactive groups: 0

Topological Properties
Globularity: 0.177054	Sterimol/B1: 2.02059	Sterimol/B2: 2.69174	Sterimol/B3: 6.80864
Sterimol/B4: 8.75146	Sterimol/L: 15.1769

Surface and Volume Properties
Accessible surface: 620.933	Positive charged surface: 356.651	Negative charged surface: 254.528	Volume: 369
Hydrophobic surface: 578.427	Hydrophilic surface: 42.506

Pharmacophoric Properties
Hydrogen bond donors: 0	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.