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ENAMINE-ZINC06937439

MMsINC code: MMs01713841

Type: Ionized
Formula: C₂₃H₃₃N₂O₃+

SMILES:

O(C(c1ccccc1C)c1ccccc1)CC(O)CN1CC[NH+](CC1)CCO

InChI:

InChI=1/C23H32N2O3/c1-19-7-5-6-10-22(19)23(20-8-3-2-4-9-20)28-18-21(27)17-25-13-11-24(12-14-25)15-16-26/h2-10,21,23,26-27H,11-18H2,1H3/p+1/t21-,23+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.941 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 385.528 g/mol	logS: -3.25805	SlogP: 0.75022	Reactive groups: 0

Topological Properties
Globularity: 0.0859942	Sterimol/B1: 2.93133	Sterimol/B2: 4.99332	Sterimol/B3: 5.83557
Sterimol/B4: 6.45858	Sterimol/L: 19.3536

Surface and Volume Properties
Accessible surface: 707.195	Positive charged surface: 522.087	Negative charged surface: 185.108	Volume: 407.75
Hydrophobic surface: 608.688	Hydrophilic surface: 98.507

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

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Parent related molecule:

MMs01713839
ENAMINE-ZINC06937439