MMsINC Database Search


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MMsINC code: MMs00245851

Type: Neutral
Formula: C₂₅H₂₃N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)CN(Cc1ccccc1)C(=O)CCc1ccccc1

InChI:

InChI=1/C25H23N3O2/c29-24(16-15-19-9-3-1-4-10-19)28(17-20-11-5-2-6-12-20)18-23-26-22-14-8-7-13-21(22)25(30)27-23/h1-14H,15-18H2,(H,26,27,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.4168 kcal/mol

Physical Properties
Molecular Weight: 397.478 g/mol	logS: -5.73722	SlogP: 4.38797	Reactive groups: 0

Topological Properties
Globularity: 0.0892113	Sterimol/B1: 2.90167	Sterimol/B2: 2.98704	Sterimol/B3: 4.52902
Sterimol/B4: 11.0011	Sterimol/L: 16.579

Surface and Volume Properties
Accessible surface: 683.248	Positive charged surface: 385.689	Negative charged surface: 297.559	Volume: 394.125
Hydrophobic surface: 574.025	Hydrophilic surface: 109.223

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.