MMsINC Database Search


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

MMsINC code: MMs00891903

Type: Neutral
Formula: C₂₁H₂₅N₃O₂

SMILES:

O=C1N(CCc2ccc(cc2)C)C(CC1)(C(=O)NCc1cccnc1)C

InChI:

InChI=1/C21H25N3O2/c1-16-5-7-17(8-6-16)10-13-24-19(25)9-11-21(24,2)20(26)23-15-18-4-3-12-22-14-18/h3-8,12,14H,9-11,13,15H2,1-2H3,(H,23,26)/t21-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.7547 kcal/mol

Physical Properties
Molecular Weight: 351.45 g/mol	logS: -3.20248	SlogP: 2.89639	Reactive groups: 0

Topological Properties
Globularity: 0.121406	Sterimol/B1: 3.84841	Sterimol/B2: 3.89922	Sterimol/B3: 4.82275
Sterimol/B4: 7.77234	Sterimol/L: 17.1121

Surface and Volume Properties
Accessible surface: 633.012	Positive charged surface: 406.875	Negative charged surface: 226.137	Volume: 358
Hydrophobic surface: 539.262	Hydrophilic surface: 93.75

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.