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MMsINC code: MMs03216535

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NCCN(C)C)c1c2nc3c(cc2ccc1C)cccc3

InChI:

InChI=1/C19H21N3O/c1-13-8-9-15-12-14-6-4-5-7-16(14)21-18(15)17(13)19(23)20-10-11-22(2)3/h4-9,12H,10-11H2,1-3H3,(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.9667 kcal/mol

Physical Properties
Molecular Weight: 307.397 g/mol	logS: -4.33804	SlogP: 2.98782	Reactive groups: 0

Topological Properties
Globularity: 0.049027	Sterimol/B1: 2.28972	Sterimol/B2: 3.59344	Sterimol/B3: 3.66167
Sterimol/B4: 9.67722	Sterimol/L: 15.7809

Surface and Volume Properties
Accessible surface: 592.821	Positive charged surface: 401.61	Negative charged surface: 180.309	Volume: 314.25
Hydrophobic surface: 531.623	Hydrophilic surface: 61.198

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

MMs03216536
PUBCHEM-ZINC05161067