MMsINC Database Search


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

MMsINC code: MMs01021282

Type: Neutral
Formula: C₂₅H₃₁N₃O₃

SMILES:

O1CCN(c2cc(ccc12)C)C(=O)CCC(=O)N1CCN(CC1)c1cccc(C)c1C

InChI:

InChI=1/C25H31N3O3/c1-18-7-8-23-22(17-18)28(15-16-31-23)25(30)10-9-24(29)27-13-11-26(12-14-27)21-6-4-5-19(2)20(21)3/h4-8,17H,9-16H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=173.395 kcal/mol

Physical Properties
Molecular Weight: 421.541 g/mol	logS: -4.48952	SlogP: 3.46626	Reactive groups: 0

Topological Properties
Globularity: 0.0485435	Sterimol/B1: 2.0361	Sterimol/B2: 3.72677	Sterimol/B3: 5.27106
Sterimol/B4: 8.86663	Sterimol/L: 21.4695

Surface and Volume Properties
Accessible surface: 729.89	Positive charged surface: 518.356	Negative charged surface: 211.534	Volume: 421.625
Hydrophobic surface: 657.421	Hydrophilic surface: 72.469

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.