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MMsINC code: MMs02211321

Type: Neutral
Formula: C₁₄H₁₉N₃

SMILES:

[nH]1c2c(cc1CN1CCN(CC1)C)cccc2

InChI:

InChI=1/C14H19N3/c1-16-6-8-17(9-7-16)11-13-10-12-4-2-3-5-14(12)15-13/h2-5,10,15H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1092 kcal/mol

Physical Properties
Molecular Weight: 229.327 g/mol	logS: -1.74588	SlogP: 2.1817	Reactive groups: 0

Topological Properties
Globularity: 0.10351	Sterimol/B1: 2.50371	Sterimol/B2: 3.07397	Sterimol/B3: 4.40607
Sterimol/B4: 5.47021	Sterimol/L: 14.7161

Surface and Volume Properties
Accessible surface: 474.341	Positive charged surface: 369.356	Negative charged surface: 99.8347	Volume: 242.625
Hydrophobic surface: 437.905	Hydrophilic surface: 36.436

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

MMs02211322
NANOSIN-ZINC04747808