MMsINC Database Search


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MMsINC code: MMs02848797

Type: Neutral
Formula: C₁₅H₂₃N₃O

SMILES:

O=C(NCCNC(C)C)C1NCc2c(C1)cccc2

InChI:

InChI=1/C15H23N3O/c1-11(2)16-7-8-17-15(19)14-9-12-5-3-4-6-13(12)10-18-14/h3-6,11,14,16,18H,7-10H2,1-2H3,(H,17,19)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6233 kcal/mol

Physical Properties
Molecular Weight: 261.369 g/mol	logS: -1.90318	SlogP: 1.08147	Reactive groups: 0

Topological Properties
Globularity: 0.030373	Sterimol/B1: 2.93717	Sterimol/B2: 3.08145	Sterimol/B3: 3.13047
Sterimol/B4: 5.68426	Sterimol/L: 17.932

Surface and Volume Properties
Accessible surface: 545.217	Positive charged surface: 383.971	Negative charged surface: 161.246	Volume: 276.25
Hydrophobic surface: 412.899	Hydrophilic surface: 132.318

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02848798
PUBCHEM-ZINC02010627