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CHEMDIV-ZINC06943271

MMsINC code: MMs01066954

Type: Ionized
Formula: C₂₁H₃₂ClN₅O+2

SMILES:

Clc1ccccc1-n1ncc(C(=O)NCC[NH+](CC)CC)c1C1CC[NH2+]CC1

InChI:

InChI=1/C21H30ClN5O/c1-3-26(4-2)14-13-24-21(28)17-15-25-27(19-8-6-5-7-18(19)22)20(17)16-9-11-23-12-10-16/h5-8,15-16,23H,3-4,9-14H2,1-2H3,(H,24,28)/p+2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.3294 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 405.974 g/mol	logS: -3.30457	SlogP: 0.621	Reactive groups: 0

Topological Properties
Globularity: 0.0926818	Sterimol/B1: 2.65108	Sterimol/B2: 4.8466	Sterimol/B3: 6.06679
Sterimol/B4: 6.18784	Sterimol/L: 18.998

Surface and Volume Properties
Accessible surface: 705.856	Positive charged surface: 516.922	Negative charged surface: 188.935	Volume: 410
Hydrophobic surface: 575.651	Hydrophilic surface: 130.205

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

MMs01066953
CHEMDIV-ZINC06943271