MMsINC Database Search


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MMsINC code: MMs03153862

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O(CC)c1ccccc1CNc1ncc(n1C)-c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H25N3O/c1-3-29-24-12-8-7-11-22(24)17-26-25-27-18-23(28(25)2)21-15-13-20(14-16-21)19-9-5-4-6-10-19/h4-16,18H,3,17H2,1-2H3,(H,26,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.7542 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -7.24836	SlogP: 6.3905	Reactive groups: 0

Topological Properties
Globularity: 0.063291	Sterimol/B1: 2.30964	Sterimol/B2: 3.81516	Sterimol/B3: 5.12105
Sterimol/B4: 8.58232	Sterimol/L: 21.3862

Surface and Volume Properties
Accessible surface: 710.506	Positive charged surface: 444.809	Negative charged surface: 254.743	Volume: 395.625
Hydrophobic surface: 647.891	Hydrophilic surface: 62.615

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.