MMsINC Database Search


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MMsINC code: MMs00975665

Type: Neutral
Formula: C₂₆H₂₃N₃O

SMILES:

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

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.835 kcal/mol

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

Topological Properties
Globularity: 0.0314622	Sterimol/B1: 2.46551	Sterimol/B2: 3.01072	Sterimol/B3: 3.79037
Sterimol/B4: 10.7915	Sterimol/L: 18.1699

Surface and Volume Properties
Accessible surface: 680.743	Positive charged surface: 425.822	Negative charged surface: 244.126	Volume: 393.125
Hydrophobic surface: 635.406	Hydrophilic surface: 45.337

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.