MMsINC Database Search


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

MMsINC code: MMs01210161

Type: Ionized
Formula: C₂₁H₃₀N₃O₂+

SMILES:

O1CC[NH+](CC1)CCNC(=O)c1n(Cc2cc(ccc2)C)c(cc1C)C

InChI:

InChI=1/C21H29N3O2/c1-16-5-4-6-19(13-16)15-24-18(3)14-17(2)20(24)21(25)22-7-8-23-9-11-26-12-10-23/h4-6,13-14H,7-12,15H2,1-3H3,(H,22,25)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3739 kcal/mol

Physical Properties
Molecular Weight: 356.49 g/mol	logS: -2.90182	SlogP: 1.37296	Reactive groups: 0

Topological Properties
Globularity: 0.164378	Sterimol/B1: 2.06438	Sterimol/B2: 3.29421	Sterimol/B3: 6.69188
Sterimol/B4: 9.11442	Sterimol/L: 15.3774

Surface and Volume Properties
Accessible surface: 653.53	Positive charged surface: 478.686	Negative charged surface: 174.844	Volume: 376.625
Hydrophobic surface: 576.649	Hydrophilic surface: 76.881

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 1
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:

Parent related molecule:

MMs01210160
COMGENEX-ZINC06800857