MMsINC Database Search


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

ENAMINE-ZINC03328589

MMsINC code: MMs01375148

Type: Ionized
Formula: C₂₁H₂₉N₂O₂+

SMILES:

O(C)c1ccc(cc1)C[NH2+]C(C(=O)NC(CCc1ccccc1)C)C

InChI:

InChI=1/C21H28N2O2/c1-16(9-10-18-7-5-4-6-8-18)23-21(24)17(2)22-15-19-11-13-20(25-3)14-12-19/h4-8,11-14,16-17,22H,9-10,15H2,1-3H3,(H,23,24)/p+1/t16-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4631 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 341.475 g/mol	logS: -4.0095	SlogP: 2.55097	Reactive groups: 0

Topological Properties
Globularity: 0.103198	Sterimol/B1: 2.22158	Sterimol/B2: 2.60326	Sterimol/B3: 5.89111
Sterimol/B4: 8.84555	Sterimol/L: 18.7091

Surface and Volume Properties
Accessible surface: 675.486	Positive charged surface: 461.939	Negative charged surface: 213.547	Volume: 370.25
Hydrophobic surface: 581.091	Hydrophilic surface: 94.395

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

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:

MMs01375147
ENAMINE-ZINC03328589