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MMsINC code: MMs02257925

Type: Neutral
Formula: C₁₅H₂₃N₃O₂

SMILES:

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

InChI:

InChI=1/C15H23N3O2/c1-10(2)8-12(16)15(20)18-13(14(17)19)9-11-6-4-3-5-7-11/h3-7,10,12-13H,8-9,16H2,1-2H3,(H2,17,19)(H,18,20)/t12-,13+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.5591 kcal/mol

Physical Properties
Molecular Weight: 277.368 g/mol	logS: -3.12182	SlogP: 0.57257	Reactive groups: 0

Topological Properties
Globularity: 0.13397	Sterimol/B1: 2.02038	Sterimol/B2: 4.84237	Sterimol/B3: 4.88706
Sterimol/B4: 6.55377	Sterimol/L: 12.731

Surface and Volume Properties
Accessible surface: 524.041	Positive charged surface: 345.356	Negative charged surface: 178.686	Volume: 283.75
Hydrophobic surface: 310.896	Hydrophilic surface: 213.145

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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

MMs02257926
NCID-ZINC01605749