MMsINC Database Search


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MMsINC code: MMs03021625

Type: Neutral
Formula: C₁₅H₂₁N₃O₂

SMILES:

O1C(CN(c2ccccc2)C1=O)CN1CCN(CC1)C

InChI:

InChI=1/C15H21N3O2/c1-16-7-9-17(10-8-16)11-14-12-18(15(19)20-14)13-5-3-2-4-6-13/h2-6,14H,7-12H2,1H3/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7751 kcal/mol

Physical Properties
Molecular Weight: 275.352 g/mol	logS: -1.65126	SlogP: 1.2592	Reactive groups: 0

Topological Properties
Globularity: 0.0558597	Sterimol/B1: 3.29581	Sterimol/B2: 3.67896	Sterimol/B3: 3.95924
Sterimol/B4: 3.99961	Sterimol/L: 17.4726

Surface and Volume Properties
Accessible surface: 519.819	Positive charged surface: 398.624	Negative charged surface: 121.195	Volume: 273.125
Hydrophobic surface: 461.936	Hydrophilic surface: 57.883

Pharmacophoric Properties
Hydrogen bond donors: 0	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

MMs03021626
PUBCHEM-ZINC03610010