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MMsINC code: MMs03167096

Type: Neutral
Formula: C₁₅H₂₃N₃O₂

SMILES:

O=C(NC(C(CC)C)C(=O)N)C(N)Cc1ccccc1

InChI:

InChI=1/C15H23N3O2/c1-3-10(2)13(14(17)19)18-15(20)12(16)9-11-7-5-4-6-8-11/h4-8,10,12-13H,3,9,16H2,1-2H3,(H2,17,19)(H,18,20)/t10-,12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1141 kcal/mol

Physical Properties
Molecular Weight: 277.368 g/mol	logS: -2.80837	SlogP: 0.57257	Reactive groups: 0

Topological Properties
Globularity: 0.0936266	Sterimol/B1: 2.21307	Sterimol/B2: 2.50296	Sterimol/B3: 4.62948
Sterimol/B4: 7.25751	Sterimol/L: 14.4495

Surface and Volume Properties
Accessible surface: 540.137	Positive charged surface: 336.276	Negative charged surface: 203.861	Volume: 283.125
Hydrophobic surface: 338.597	Hydrophilic surface: 201.54

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

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

MMs03167097
PUBCHEM-ZINC04760604