MMsINC Database Search


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

MMsINC code: MMs01170981

Type: Ionized
Formula: C₂₁H₂₇N₂O₂+

SMILES:

O(C)c1ccc(cc1)C[NH2+]C(Cc1ccccc1)C(=O)N1CCCC1

InChI:

InChI=1/C21H26N2O2/c1-25-19-11-9-18(10-12-19)16-22-20(15-17-7-3-2-4-8-17)21(24)23-13-5-6-14-23/h2-4,7-12,20,22H,5-6,13-16H2,1H3/p+1/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.9002 kcal/mol

Physical Properties
Molecular Weight: 339.459 g/mol	logS: -3.5997	SlogP: 2.25867	Reactive groups: 0

Topological Properties
Globularity: 0.080594	Sterimol/B1: 3.49792	Sterimol/B2: 3.67985	Sterimol/B3: 3.77729
Sterimol/B4: 9.2927	Sterimol/L: 17.0754

Surface and Volume Properties
Accessible surface: 648.18	Positive charged surface: 458.732	Negative charged surface: 189.447	Volume: 361.375
Hydrophobic surface: 607.201	Hydrophilic surface: 40.979

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

Parent related molecule:

MMs01170980
COMGENEX-ZINC04930293