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MMsINC code: MMs03667371

Type: Neutral
Formula: C₂₀H₃₁N₃O₂

SMILES:

O(\C(=N\CCN1CCCCC1)\NC(=O)c1cc(ccc1)C)CC(C)C

InChI:

InChI=1/C20H31N3O2/c1-16(2)15-25-20(21-10-13-23-11-5-4-6-12-23)22-19(24)18-9-7-8-17(3)14-18/h7-9,14,16H,4-6,10-13,15H2,1-3H3,(H,21,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.398 kcal/mol

Physical Properties
Molecular Weight: 345.487 g/mol	logS: -3.94662	SlogP: 3.23932	Reactive groups: 0

Topological Properties
Globularity: 0.0433781	Sterimol/B1: 3.60588	Sterimol/B2: 3.63108	Sterimol/B3: 4.0743
Sterimol/B4: 5.93097	Sterimol/L: 18.8119

Surface and Volume Properties
Accessible surface: 635.446	Positive charged surface: 454.666	Negative charged surface: 180.78	Volume: 360.5
Hydrophobic surface: 540.208	Hydrophilic surface: 95.238

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

MMs03667372
PUBCHEM-ZINC06302258