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MMsINC code: MMs03818186

Type: Neutral
Formula: C₁₉H₂₃N₃O

SMILES:

O(C)c1cc(c2[nH]c(-c3ncccc3)c(c2c1)CCCCN)C

InChI:

InChI=1/C19H23N3O/c1-13-11-14(23-2)12-16-15(7-3-5-9-20)19(22-18(13)16)17-8-4-6-10-21-17/h4,6,8,10-12,22H,3,5,7,9,20H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8468 kcal/mol

Physical Properties
Molecular Weight: 309.413 g/mol	logS: -3.1214	SlogP: 3.82829	Reactive groups: 0

Topological Properties
Globularity: 0.062448	Sterimol/B1: 2.5019	Sterimol/B2: 3.9223	Sterimol/B3: 4.12616
Sterimol/B4: 8.29566	Sterimol/L: 14.1306

Surface and Volume Properties
Accessible surface: 590.43	Positive charged surface: 431.162	Negative charged surface: 154.393	Volume: 318.125
Hydrophobic surface: 491.513	Hydrophilic surface: 98.917

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs03818187
PUBCHEM-ZINC06613135