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MMsINC code: MMs01052701

Type: Neutral
Formula: C₂₀H₃₁N₃O

SMILES:

O=C(NCc1ccccc1)N1CCC(CC1)CN1CCCCCC1

InChI:

InChI=1/C20H31N3O/c24-20(21-16-18-8-4-3-5-9-18)23-14-10-19(11-15-23)17-22-12-6-1-2-7-13-22/h3-5,8-9,19H,1-2,6-7,10-17H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=31.3121 kcal/mol

Physical Properties
Molecular Weight: 329.488 g/mol	logS: -2.74876	SlogP: 3.7506	Reactive groups: 0

Topological Properties
Globularity: 0.082625	Sterimol/B1: 2.44833	Sterimol/B2: 3.89323	Sterimol/B3: 4.04829
Sterimol/B4: 8.14064	Sterimol/L: 16.3585

Surface and Volume Properties
Accessible surface: 633.461	Positive charged surface: 475.659	Negative charged surface: 157.802	Volume: 350.75
Hydrophobic surface: 589.497	Hydrophilic surface: 43.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs01052702
CHEMDIV-ZINC06877372