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CHEMDIV-ZINC03625767

MMsINC code: MMs00911840

Type: Ionized
Formula: C₂₁H₃₁N₂O₃+

SMILES:

O1CCOC12CC[NH+](CC2)C(C(=O)NC1CCCCC1)c1ccccc1

InChI:

InChI=1/C21H30N2O3/c24-20(22-18-9-5-2-6-10-18)19(17-7-3-1-4-8-17)23-13-11-21(12-14-23)25-15-16-26-21/h1,3-4,7-8,18-19H,2,5-6,9-16H2,(H,22,24)/p+1/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0665 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 359.49 g/mol	logS: -3.91811	SlogP: 1.6939	Reactive groups: 0

Topological Properties
Globularity: 0.0860225	Sterimol/B1: 2.56412	Sterimol/B2: 3.59082	Sterimol/B3: 3.79012
Sterimol/B4: 9.46556	Sterimol/L: 17.361

Surface and Volume Properties
Accessible surface: 646.433	Positive charged surface: 510.635	Negative charged surface: 135.798	Volume: 370
Hydrophobic surface: 592.349	Hydrophilic surface: 54.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00911839
CHEMDIV-ZINC03625767