MMsINC Database Search


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MMsINC code: MMs01820227

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O=C1N(C(=Nc2c1cccc2)Cc1ccccc1)c1ccc(N(CC)CC)cc1

InChI:

InChI=1/C25H25N3O/c1-3-27(4-2)20-14-16-21(17-15-20)28-24(18-19-10-6-5-7-11-19)26-23-13-9-8-12-22(23)25(28)29/h5-17H,3-4,18H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.011 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -6.32052	SlogP: 5.46587	Reactive groups: 0

Topological Properties
Globularity: 0.109777	Sterimol/B1: 2.41409	Sterimol/B2: 4.82026	Sterimol/B3: 6.17373
Sterimol/B4: 7.96684	Sterimol/L: 16.0117

Surface and Volume Properties
Accessible surface: 682.585	Positive charged surface: 433.066	Negative charged surface: 249.519	Volume: 393.375
Hydrophobic surface: 588.578	Hydrophilic surface: 94.007

Pharmacophoric Properties
Hydrogen bond donors: 0	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.