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ENAMINE-ZINC05902333

MMsINC code: MMs01644982

Type: Ionized
Formula: C₂₃H₃₀ClN₄O₂+

SMILES:

Clc1ccc(cc1)COCC(O)CN1CC[NH+](CC1)Cc1n2c(nc1C)C=CC=C2

InChI:

InChI=1/C23H29ClN4O2/c1-18-22(28-9-3-2-4-23(28)25-18)15-27-12-10-26(11-13-27)14-21(29)17-30-16-19-5-7-20(24)8-6-19/h2-9,21,29H,10-17H2,1H3/p+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.4623 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 429.972 g/mol	logS: -3.41811	SlogP: 2.15342	Reactive groups: 0

Topological Properties
Globularity: 0.0532355	Sterimol/B1: 2.30521	Sterimol/B2: 3.59051	Sterimol/B3: 5.62894
Sterimol/B4: 8.1695	Sterimol/L: 19.8372

Surface and Volume Properties
Accessible surface: 747.095	Positive charged surface: 481.043	Negative charged surface: 266.052	Volume: 423.375
Hydrophobic surface: 672.409	Hydrophilic surface: 74.686

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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:

MMs01644981
ENAMINE-ZINC05902333