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CHEMDIV-ZINC06772795

MMsINC code: MMs01020399

Type: Ionized
Formula: C₂₁H₂₅ClN₅O+

SMILES:

Clc1ccccc1-n1nc(c2c1nc(cc2C(=O)NCC[NH+]1CCCC1)C)C

InChI:

InChI=1/C21H24ClN5O/c1-14-13-16(21(28)23-9-12-26-10-5-6-11-26)19-15(2)25-27(20(19)24-14)18-8-4-3-7-17(18)22/h3-4,7-8,13H,5-6,9-12H2,1-2H3,(H,23,28)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.3555 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 398.918 g/mol	logS: -5.29747	SlogP: 2.09924	Reactive groups: 0

Topological Properties
Globularity: 0.0292444	Sterimol/B1: 1.969	Sterimol/B2: 3.51046	Sterimol/B3: 3.68737
Sterimol/B4: 9.20591	Sterimol/L: 20.1539

Surface and Volume Properties
Accessible surface: 681.378	Positive charged surface: 456.772	Negative charged surface: 219.861	Volume: 385.625
Hydrophobic surface: 617.672	Hydrophilic surface: 63.706

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs01020398
CHEMDIV-ZINC06772795