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MMsINC code: MMs02498524

Type: Neutral
Formula: C₁₉H₂₁N₃O

SMILES:

O=C(NCCN(C)C)c1c2nc3c(cc2ccc1)c(ccc3)C

InChI:

InChI=1/C19H21N3O/c1-13-6-4-9-17-16(13)12-14-7-5-8-15(18(14)21-17)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)=97.8257 kcal/mol

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

Topological Properties
Globularity: 0.0147183	Sterimol/B1: 3.06514	Sterimol/B2: 3.14431	Sterimol/B3: 5.54719
Sterimol/B4: 5.7494	Sterimol/L: 18.3749

Surface and Volume Properties
Accessible surface: 583.244	Positive charged surface: 404.018	Negative charged surface: 168.605	Volume: 315.25
Hydrophobic surface: 524.734	Hydrophilic surface: 58.51

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

MMs02498525
NCID-ZINC05808490