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MMsINC code: MMs03215588

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NCCN(C)C)c1c2nc3c(cccc3)c(c2ccc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.195 kcal/mol

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

Topological Properties
Globularity: 0.0157785	Sterimol/B1: 3.08837	Sterimol/B2: 3.12694	Sterimol/B3: 3.818
Sterimol/B4: 7.64533	Sterimol/L: 17.5214

Surface and Volume Properties
Accessible surface: 578.307	Positive charged surface: 400.666	Negative charged surface: 167.02	Volume: 312.5
Hydrophobic surface: 518.246	Hydrophilic surface: 60.061

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

MMs03215589
PUBCHEM-ZINC05159816