MMsINC Database Search


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MMsINC code: MMs00975687

Type: Neutral
Formula: C₂₅H₂₁N₃O

SMILES:

O(C)c1cc2c3n(nc(c3cnc2cc1)-c1ccc(cc1)CC)-c1ccccc1

InChI:

InChI=1/C25H21N3O/c1-3-17-9-11-18(12-10-17)24-22-16-26-23-14-13-20(29-2)15-21(23)25(22)28(27-24)19-7-5-4-6-8-19/h4-16H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=144.163 kcal/mol

Physical Properties
Molecular Weight: 379.463 g/mol	logS: -7.40871	SlogP: 5.81167	Reactive groups: 0

Topological Properties
Globularity: 0.0303301	Sterimol/B1: 2.56407	Sterimol/B2: 3.89817	Sterimol/B3: 5.9519
Sterimol/B4: 6.32513	Sterimol/L: 19.4859

Surface and Volume Properties
Accessible surface: 657.136	Positive charged surface: 413.239	Negative charged surface: 233.972	Volume: 377.125
Hydrophobic surface: 589.84	Hydrophilic surface: 67.296

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.