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MMsINC code: MMs01044587

Type: Neutral
Formula: C₁₉H₂₁N₅O

SMILES:

o1c(nnc1CN1CCN(CC1)c1ncccc1)-c1ccccc1C

InChI:

InChI=1/C19H21N5O/c1-15-6-2-3-7-16(15)19-22-21-18(25-19)14-23-10-12-24(13-11-23)17-8-4-5-9-20-17/h2-9H,10-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=148.087 kcal/mol

Physical Properties
Molecular Weight: 335.411 g/mol	logS: -4.45281	SlogP: 3.02862	Reactive groups: 0

Topological Properties
Globularity: 0.100022	Sterimol/B1: 2.06834	Sterimol/B2: 3.09852	Sterimol/B3: 6.01236
Sterimol/B4: 6.47827	Sterimol/L: 18.1032

Surface and Volume Properties
Accessible surface: 607.659	Positive charged surface: 419.553	Negative charged surface: 188.106	Volume: 328
Hydrophobic surface: 530.252	Hydrophilic surface: 77.407

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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

MMs01044588
CHEMDIV-ZINC06823236