MMsINC Database Search


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MMsINC code: MMs00381759

Type: Neutral
Formula: C₂₁H₂₆ClN₅O

SMILES:

Clc1cc(ccc1)Cn1c2ncc(NC(=O)NCC)c(c2nc1CCCC)C

InChI:

InChI=1/C21H26ClN5O/c1-4-6-10-18-26-19-14(3)17(25-21(28)23-5-2)12-24-20(19)27(18)13-15-8-7-9-16(22)11-15/h7-9,11-12H,4-6,10,13H2,1-3H3,(H2,23,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.3129 kcal/mol

Physical Properties
Molecular Weight: 399.926 g/mol	logS: -5.93519	SlogP: 5.19179	Reactive groups: 0

Topological Properties
Globularity: 0.0655458	Sterimol/B1: 2.42222	Sterimol/B2: 2.48048	Sterimol/B3: 5.7643
Sterimol/B4: 11.2799	Sterimol/L: 19.0972

Surface and Volume Properties
Accessible surface: 712.668	Positive charged surface: 466.59	Negative charged surface: 246.077	Volume: 393
Hydrophobic surface: 576.982	Hydrophilic surface: 135.686

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.