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MMsINC code: MMs02257929

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)=68.9329 kcal/mol

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

Topological Properties
Globularity: 0.124237	Sterimol/B1: 2.51249	Sterimol/B2: 3.72919	Sterimol/B3: 5.22499
Sterimol/B4: 7.76335	Sterimol/L: 14.4437

Surface and Volume Properties
Accessible surface: 540.796	Positive charged surface: 356.43	Negative charged surface: 184.366	Volume: 283.375
Hydrophobic surface: 334.866	Hydrophilic surface: 205.93

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

MMs02257930
NCID-ZINC01605751