MMsINC Database Search


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MMsINC code: MMs02808051

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

O(CC(=O)N1CCN(CC1)C(=O)c1ccccc1)c1ccc(cc1)-c1ccccc1

InChI:

InChI=1/C25H24N2O3/c28-24(19-30-23-13-11-21(12-14-23)20-7-3-1-4-8-20)26-15-17-27(18-16-26)25(29)22-9-5-2-6-10-22/h1-14H,15-19H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=145.672 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -5.91154	SlogP: 3.717	Reactive groups: 0

Topological Properties
Globularity: 0.0186817	Sterimol/B1: 3.11953	Sterimol/B2: 3.2612	Sterimol/B3: 4.11803
Sterimol/B4: 7.51563	Sterimol/L: 20.3848

Surface and Volume Properties
Accessible surface: 701.249	Positive charged surface: 409.513	Negative charged surface: 280.989	Volume: 393.5
Hydrophobic surface: 627.075	Hydrophilic surface: 74.174

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.