MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs02211193

Type: Neutral
Formula: C₂₅H₂₄N₂O₃

SMILES:

O=C1N(CCN(C(=O)C(C)C)c2cc(ccc2)C)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C25H24N2O3/c1-16(2)23(28)26(19-10-4-7-17(3)15-19)13-14-27-24(29)20-11-5-8-18-9-6-12-21(22(18)20)25(27)30/h4-12,15-16H,13-14H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.391 kcal/mol

Physical Properties
Molecular Weight: 400.478 g/mol	logS: -6.58787	SlogP: 4.43342	Reactive groups: 0

Topological Properties
Globularity: 0.0313522	Sterimol/B1: 3.12644	Sterimol/B2: 3.71791	Sterimol/B3: 3.91694
Sterimol/B4: 7.97028	Sterimol/L: 17.5214

Surface and Volume Properties
Accessible surface: 649.626	Positive charged surface: 381.193	Negative charged surface: 257.42	Volume: 392
Hydrophobic surface: 555.856	Hydrophilic surface: 93.77

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

search links for this molecule:

Ions/Tautomers related molecules: no related molecules available.