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MMsINC code: MMs03017888

Type: Neutral
Formula: C₁₅H₂₃N₃O₂

SMILES:

O=C(NCc1ccccc1)C(NC(=O)C)CCCCN

InChI:

InChI=1/C15H23N3O2/c1-12(19)18-14(9-5-6-10-16)15(20)17-11-13-7-3-2-4-8-13/h2-4,7-8,14H,5-6,9-11,16H2,1H3,(H,17,20)(H,18,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.0396 kcal/mol

Physical Properties
Molecular Weight: 277.368 g/mol	logS: -2.00761	SlogP: 1.2029	Reactive groups: 0

Topological Properties
Globularity: 0.0682758	Sterimol/B1: 2.41293	Sterimol/B2: 3.20436	Sterimol/B3: 3.7088
Sterimol/B4: 9.32389	Sterimol/L: 15.5332

Surface and Volume Properties
Accessible surface: 573.596	Positive charged surface: 405.739	Negative charged surface: 167.857	Volume: 287.875
Hydrophobic surface: 429.473	Hydrophilic surface: 144.123

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs03017889
PUBCHEM-ZINC03589515