MMsINC Database Search


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MMsINC code: MMs00975558

Type: Neutral
Formula: C₂₆H₂₃N₃O

SMILES:

O(C)c1cc2c3n(nc(c3cnc2cc1)-c1ccc(cc1)C)-c1cc(C)c(cc1)C

InChI:

InChI=1/C26H23N3O/c1-16-5-8-19(9-6-16)25-23-15-27-24-12-11-21(30-4)14-22(24)26(23)29(28-25)20-10-7-17(2)18(3)13-20/h5-15H,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.824 kcal/mol

Physical Properties
Molecular Weight: 393.49 g/mol	logS: -7.84133	SlogP: 6.17456	Reactive groups: 0

Topological Properties
Globularity: 0.0391447	Sterimol/B1: 3.52614	Sterimol/B2: 3.7436	Sterimol/B3: 6.22349
Sterimol/B4: 7.20143	Sterimol/L: 17.8264

Surface and Volume Properties
Accessible surface: 679.832	Positive charged surface: 427.211	Negative charged surface: 243.326	Volume: 396.375
Hydrophobic surface: 636.244	Hydrophilic surface: 43.588

Pharmacophoric Properties
Hydrogen bond donors: 0	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: 1	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.