MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00482445

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.1575 kcal/mol

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

Topological Properties
Globularity: 0.117589	Sterimol/B1: 2.80968	Sterimol/B2: 4.91731	Sterimol/B3: 5.72466
Sterimol/B4: 5.78236	Sterimol/L: 14.3798

Surface and Volume Properties
Accessible surface: 536.554	Positive charged surface: 343.149	Negative charged surface: 193.405	Volume: 284.875
Hydrophobic surface: 328.382	Hydrophilic surface: 208.172

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

search links for this molecule:

Ions/Tautomers related molecules

MMs00482446
BACHEM-ZINC01605748