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MMsINC code: MMs00970105

Type: Neutral
Formula: C₂₁H₃₁ClN₄O₂

SMILES:

Clc1ccc(cc1)CN1CCN(CC(=O)NCCCN2CCC(CC2)C)C1=O

InChI:

InChI=1/C21H31ClN4O2/c1-17-7-11-24(12-8-17)10-2-9-23-20(27)16-26-14-13-25(21(26)28)15-18-3-5-19(22)6-4-18/h3-6,17H,2,7-16H2,1H3,(H,23,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4638 kcal/mol

Physical Properties
Molecular Weight: 406.958 g/mol	logS: -3.58498	SlogP: 3.0822	Reactive groups: 0

Topological Properties
Globularity: 0.0256592	Sterimol/B1: 3.26143	Sterimol/B2: 3.86068	Sterimol/B3: 4.24135
Sterimol/B4: 5.72486	Sterimol/L: 23.7869

Surface and Volume Properties
Accessible surface: 737.393	Positive charged surface: 532.273	Negative charged surface: 205.119	Volume: 402.25
Hydrophobic surface: 629.035	Hydrophilic surface: 108.358

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules

MMs00970106
CHEMDIV-ZINC04931284