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ENAMINE-ZINC02628372

MMsINC code: MMs01260488

Type: Neutral
Formula: C₂₀H₂₂ClN₄O₃+

SMILES:

Clc1cc(NC(=O)C[NH+](CC=2NC(=O)c3c(N=2)cccc3)CC)c(OC)cc1

InChI:

InChI=1/C20H21ClN4O3/c1-3-25(11-18-22-15-7-5-4-6-14(15)20(27)24-18)12-19(26)23-16-10-13(21)8-9-17(16)28-2/h4-10H,3,11-12H2,1-2H3,(H,23,26)(H,22,24,27)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.3935 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 401.874 g/mol	logS: -5.17326	SlogP: 1.6655	Reactive groups: 0

Topological Properties
Globularity: 0.0373668	Sterimol/B1: 2.0284	Sterimol/B2: 2.5756	Sterimol/B3: 5.33117
Sterimol/B4: 9.07728	Sterimol/L: 18.5388

Surface and Volume Properties
Accessible surface: 682.842	Positive charged surface: 421.99	Negative charged surface: 260.852	Volume: 373.5
Hydrophobic surface: 536.318	Hydrophilic surface: 146.524

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 1
Chiral centers: 0

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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Ions/Tautomers related molecules

MMs01260489
ENAMINE-ZINC02628372