MMsINC Database Search


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MMsINC code: MMs01195176

Type: Neutral
Formula: C₂₅H₂₃N₃O

SMILES:

O=C(NCc1ncccc1)c1cc(n(c1C)-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C25H23N3O/c1-18-11-13-22(14-12-18)28-19(2)23(16-24(28)20-8-4-3-5-9-20)25(29)27-17-21-10-6-7-15-26-21/h3-16H,17H2,1-2H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.478 kcal/mol

Physical Properties
Molecular Weight: 381.479 g/mol	logS: -5.53727	SlogP: 5.35254	Reactive groups: 0

Topological Properties
Globularity: 0.0440458	Sterimol/B1: 3.56064	Sterimol/B2: 3.63276	Sterimol/B3: 3.84094
Sterimol/B4: 8.16235	Sterimol/L: 18.9675

Surface and Volume Properties
Accessible surface: 683.822	Positive charged surface: 416.261	Negative charged surface: 267.561	Volume: 389.625
Hydrophobic surface: 621.103	Hydrophilic surface: 62.719

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1

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Ions/Tautomers related molecules: no related molecules available.