MMsINC Database Search


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MMsINC code: MMs00975668

Type: Neutral
Formula: C₂₅H₂₁N₃O

SMILES:

O(C)c1cc2c3n(nc(c3cnc2cc1)-c1cc(C)c(cc1)C)-c1ccccc1

InChI:

InChI=1/C25H21N3O/c1-16-9-10-18(13-17(16)2)24-22-15-26-23-12-11-20(29-3)14-21(23)25(22)28(27-24)19-7-5-4-6-8-19/h4-15H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=154.263 kcal/mol

Physical Properties
Molecular Weight: 379.463 g/mol	logS: -7.36741	SlogP: 5.86614	Reactive groups: 0

Topological Properties
Globularity: 0.0313979	Sterimol/B1: 3.15564	Sterimol/B2: 3.73403	Sterimol/B3: 4.81243
Sterimol/B4: 7.46534	Sterimol/L: 18.2952

Surface and Volume Properties
Accessible surface: 655.644	Positive charged surface: 399.974	Negative charged surface: 246.091	Volume: 378.125
Hydrophobic surface: 611.117	Hydrophilic surface: 44.527

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.