MMsINC Database Search


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MMsINC code: MMs00979747

Type: Neutral
Formula: C₂₅H₂₅N₃O

SMILES:

O=C1N(c2ccc(cc2)CC)C(=Nc2c1cccc2)N(Cc1ccccc1)CC

InChI:

InChI=1/C25H25N3O/c1-3-19-14-16-21(17-15-19)28-24(29)22-12-8-9-13-23(22)26-25(28)27(4-2)18-20-10-6-5-7-11-20/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)=111.185 kcal/mol

Physical Properties
Molecular Weight: 383.495 g/mol	logS: -6.7288	SlogP: 5.68537	Reactive groups: 0

Topological Properties
Globularity: 0.157602	Sterimol/B1: 2.62638	Sterimol/B2: 6.15191	Sterimol/B3: 7.0262
Sterimol/B4: 7.06888	Sterimol/L: 15.426

Surface and Volume Properties
Accessible surface: 648.837	Positive charged surface: 403.402	Negative charged surface: 245.435	Volume: 393.625
Hydrophobic surface: 565.4	Hydrophilic surface: 83.437

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.