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MMsINC code: MMs02509067

Type: Neutral
Formula: C₂₀H₂₄ClN₃O

SMILES:

ClCCN(CCCNc1c2cc(OC)ccc2nc2c1cccc2)C

InChI:

InChI=1/C20H24ClN3O/c1-24(13-10-21)12-5-11-22-20-16-6-3-4-7-18(16)23-19-9-8-15(25-2)14-17(19)20/h3-4,6-9,14H,5,10-13H2,1-2H3,(H,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=139.758 kcal/mol

Physical Properties
Molecular Weight: 357.885 g/mol	logS: -4.53188	SlogP: 4.3692	Reactive groups: 1

Topological Properties
Globularity: 0.0474225	Sterimol/B1: 2.29426	Sterimol/B2: 4.63476	Sterimol/B3: 6.54284
Sterimol/B4: 7.97043	Sterimol/L: 16.9348

Surface and Volume Properties
Accessible surface: 646.639	Positive charged surface: 429.644	Negative charged surface: 207.857	Volume: 353.25
Hydrophobic surface: 517.932	Hydrophilic surface: 128.707

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

MMs02509068
NCID-ZINC05882757