MMsINC Database Search


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MMsINC code: MMs01202668

Type: Neutral
Formula: C₂₅H₂₇N₃O₂

SMILES:

O1CCN(CC1)c1ncc(cc1)C(=O)N(Cc1ccccc1)CCc1ccccc1

InChI:

InChI=1/C25H27N3O2/c29-25(23-11-12-24(26-19-23)27-15-17-30-18-16-27)28(20-22-9-5-2-6-10-22)14-13-21-7-3-1-4-8-21/h1-12,19H,13-18,20H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=215.274 kcal/mol

Physical Properties
Molecular Weight: 401.51 g/mol	logS: -4.2943	SlogP: 4.06967	Reactive groups: 0

Topological Properties
Globularity: 0.0901974	Sterimol/B1: 2.32193	Sterimol/B2: 3.25774	Sterimol/B3: 4.54565
Sterimol/B4: 10.7717	Sterimol/L: 16.0817

Surface and Volume Properties
Accessible surface: 662.677	Positive charged surface: 438.492	Negative charged surface: 224.186	Volume: 402.375
Hydrophobic surface: 603.927	Hydrophilic surface: 58.75

Pharmacophoric Properties
Hydrogen bond donors: 0	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.