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ENAMINE-ZINC06543755

MMsINC code: MMs01670011

Type: Ionized
Formula: C₂₄H₃₆N₂O₂+2

SMILES:

O(C(c1ccccc1C)c1ccccc1)CC(O)C[NH+](C)C1CC[NH+](CC1)C

InChI:

InChI=1/C24H34N2O2/c1-19-9-7-8-12-23(19)24(20-10-5-4-6-11-20)28-18-22(27)17-26(3)21-13-15-25(2)16-14-21/h4-12,21-22,24,27H,13-18H2,1-3H3/p+2/t22-,24-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4043 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 384.564 g/mol	logS: -3.83974	SlogP: 0.74922	Reactive groups: 0

Topological Properties
Globularity: 0.129427	Sterimol/B1: 2.30106	Sterimol/B2: 4.54358	Sterimol/B3: 7.26493
Sterimol/B4: 7.39671	Sterimol/L: 16.6264

Surface and Volume Properties
Accessible surface: 708.916	Positive charged surface: 536.205	Negative charged surface: 172.711	Volume: 421.25
Hydrophobic surface: 617.728	Hydrophilic surface: 91.188

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

MMs01670010
ENAMINE-ZINC06543755