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MMsINC code: MMs01059945

Type: Neutral
Formula: C₁₉H₂₇N₃O₂

SMILES:

O1CCN(CC1)CCNC(=O)c1cc2c(n(CC)c(C)c2C)cc1

InChI:

InChI=1/C19H27N3O2/c1-4-22-15(3)14(2)17-13-16(5-6-18(17)22)19(23)20-7-8-21-9-11-24-12-10-21/h5-6,13H,4,7-12H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.6589 kcal/mol

Physical Properties
Molecular Weight: 329.444 g/mol	logS: -2.70536	SlogP: 2.60644	Reactive groups: 0

Topological Properties
Globularity: 0.0204064	Sterimol/B1: 2.40592	Sterimol/B2: 2.42369	Sterimol/B3: 3.86538
Sterimol/B4: 7.64141	Sterimol/L: 18.7528

Surface and Volume Properties
Accessible surface: 622.995	Positive charged surface: 457.138	Negative charged surface: 160.638	Volume: 340.25
Hydrophobic surface: 537.018	Hydrophilic surface: 85.977

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

MMs01059946
CHEMDIV-ZINC06912634