MMsINC Database Search


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MMsINC code: MMs03119018

Type: Neutral
Formula: C₁₅H₂₁N₃O₂

SMILES:

OC1(CCN(CC1)CC(=O)NC1CC1)c1cccnc1

InChI:

InChI=1/C15H21N3O2/c19-14(17-13-3-4-13)11-18-8-5-15(20,6-9-18)12-2-1-7-16-10-12/h1-2,7,10,13,20H,3-6,8-9,11H2,(H,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.1787 kcal/mol

Physical Properties
Molecular Weight: 275.352 g/mol	logS: -1.07298	SlogP: 0.9551	Reactive groups: 0

Topological Properties
Globularity: 0.0702001	Sterimol/B1: 2.32563	Sterimol/B2: 3.43186	Sterimol/B3: 3.99804
Sterimol/B4: 5.33713	Sterimol/L: 16.8942

Surface and Volume Properties
Accessible surface: 526.142	Positive charged surface: 392.596	Negative charged surface: 133.546	Volume: 274.625
Hydrophobic surface: 396.834	Hydrophilic surface: 129.308

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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

MMs03119019
PUBCHEM-ZINC04399545