MMsINC Database Search


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MMsINC code: MMs02298409

Type: Neutral
Formula: C₁₅H₂₁N₃O

SMILES:

O(CCCN1CCCCC1)c1cc(N)ccc1C#N

InChI:

InChI=1/C15H21N3O/c16-12-13-5-6-14(17)11-15(13)19-10-4-9-18-7-2-1-3-8-18/h5-6,11H,1-4,7-10,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7222 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -2.36088	SlogP: 2.39528	Reactive groups: 0

Topological Properties
Globularity: 0.0310686	Sterimol/B1: 3.08824	Sterimol/B2: 3.29201	Sterimol/B3: 4.3169
Sterimol/B4: 6.03714	Sterimol/L: 16.4844

Surface and Volume Properties
Accessible surface: 536.514	Positive charged surface: 395.382	Negative charged surface: 141.133	Volume: 271.625
Hydrophobic surface: 395.426	Hydrophilic surface: 141.088

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs02298410
NCID-ZINC01661278