MMsINC Database Search


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MMsINC code: MMs00918220

Type: Neutral
Formula: C₂₄H₂₅N₃O

SMILES:

O(C)c1ccccc1-n1c2c(nc1)cc(NCc1ccc(cc1)C(C)C)cc2

InChI:

InChI=1/C24H25N3O/c1-17(2)19-10-8-18(9-11-19)15-25-20-12-13-22-21(14-20)26-16-27(22)23-6-4-5-7-24(23)28-3/h4-14,16-17,25H,15H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=114.555 kcal/mol

Physical Properties
Molecular Weight: 371.484 g/mol	logS: -6.64155	SlogP: 6.036	Reactive groups: 0

Topological Properties
Globularity: 0.0424513	Sterimol/B1: 2.60412	Sterimol/B2: 3.9663	Sterimol/B3: 4.71752
Sterimol/B4: 5.12776	Sterimol/L: 20.8194

Surface and Volume Properties
Accessible surface: 692.443	Positive charged surface: 466.521	Negative charged surface: 225.922	Volume: 384.25
Hydrophobic surface: 602.922	Hydrophilic surface: 89.521

Pharmacophoric Properties
Hydrogen bond donors: 1	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.