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MMsINC code: MMs01871935

Type: Neutral
Formula: C₁₅H₁₉N₃O

SMILES:

O=C1N(c2c(C=C1CN1CCNCC1)cccc2)C

InChI:

InChI=1/C15H19N3O/c1-17-14-5-3-2-4-12(14)10-13(15(17)19)11-18-8-6-16-7-9-18/h2-5,10,16H,6-9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.5362 kcal/mol

Physical Properties
Molecular Weight: 257.337 g/mol	logS: -1.93246	SlogP: 0.9516	Reactive groups: 0

Topological Properties
Globularity: 0.105596	Sterimol/B1: 2.12695	Sterimol/B2: 3.1069	Sterimol/B3: 4.24897
Sterimol/B4: 7.18955	Sterimol/L: 14.282

Surface and Volume Properties
Accessible surface: 484.965	Positive charged surface: 377.746	Negative charged surface: 107.219	Volume: 260
Hydrophobic surface: 415.531	Hydrophilic surface: 69.434

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs01871936
IBS-ZINC03882769