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CHEMDIV-ZINC04791617

MMsINC code: MMs00956277

Type: Ionized
Formula: C₂₂H₃₀ClN₄O₂+

SMILES:

Clc1cc(N2CC[NH+](CC2)CCNC(=O)Nc2ccc(OCC)cc2)c(cc1)C

InChI:

InChI=1/C22H29ClN4O2/c1-3-29-20-8-6-19(7-9-20)25-22(28)24-10-11-26-12-14-27(15-13-26)21-16-18(23)5-4-17(21)2/h4-9,16H,3,10-15H2,1-2H3,(H2,24,25,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.1814 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 417.961 g/mol	logS: -4.44463	SlogP: 2.57372	Reactive groups: 0

Topological Properties
Globularity: 0.0325625	Sterimol/B1: 2.49581	Sterimol/B2: 4.35113	Sterimol/B3: 4.71037
Sterimol/B4: 6.22258	Sterimol/L: 24.599

Surface and Volume Properties
Accessible surface: 748.23	Positive charged surface: 502.988	Negative charged surface: 245.241	Volume: 414.875
Hydrophobic surface: 622.09	Hydrophilic surface: 126.14

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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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Parent related molecule:

MMs00956276
CHEMDIV-ZINC04791617