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NCID-ZINC05121036

MMsINC code: MMs02443244

Type: Ionized
Formula: C₂₄H₃₇N₄O₂+

SMILES:

OC(CN1CC[NH+](CC1)CC(O)CNc1ccc(cc1)C)CNc1ccc(cc1)C

InChI:

InChI=1/C24H36N4O2/c1-19-3-7-21(8-4-19)25-15-23(29)17-27-11-13-28(14-12-27)18-24(30)16-26-22-9-5-20(2)6-10-22/h3-10,23-26,29-30H,11-18H2,1-2H3/p+1/t23-,24+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.983 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 413.586 g/mol	logS: -3.23513	SlogP: 0.74974	Reactive groups: 0

Topological Properties
Globularity: 0.033541	Sterimol/B1: 3.544	Sterimol/B2: 3.94185	Sterimol/B3: 4.19341
Sterimol/B4: 7.06411	Sterimol/L: 23.9193

Surface and Volume Properties
Accessible surface: 782.718	Positive charged surface: 579.959	Negative charged surface: 202.758	Volume: 439.875
Hydrophobic surface: 678.644	Hydrophilic surface: 104.074

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	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:

MMs02443243
NCID-ZINC05121036