MMsINC Database Search


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MMsINC code: MMs01156923

Type: Neutral
Formula: C₂₅H₂₅N₃O₃

SMILES:

O1c2cc(ccc2OC1)-c1nc2n(C=CC=C2OCc2ccccc2)c1NC(C)(C)C

InChI:

InChI=1/C25H25N3O3/c1-25(2,3)27-24-22(18-11-12-19-21(14-18)31-16-30-19)26-23-20(10-7-13-28(23)24)29-15-17-8-5-4-6-9-17/h4-14,27H,15-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=343.379 kcal/mol

Physical Properties
Molecular Weight: 415.493 g/mol	logS: -5.90966	SlogP: 5.7976	Reactive groups: 0

Topological Properties
Globularity: 0.0670504	Sterimol/B1: 2.35316	Sterimol/B2: 3.03609	Sterimol/B3: 5.15938
Sterimol/B4: 11.4821	Sterimol/L: 16.1835

Surface and Volume Properties
Accessible surface: 697.963	Positive charged surface: 431.271	Negative charged surface: 266.691	Volume: 396.5
Hydrophobic surface: 572.939	Hydrophilic surface: 125.024

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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.