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MMsINC code: MMs02645698

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(N1CCCCC1)C(N)Cc1c2c([nH]c1)cccc2

InChI:

InChI=1/C16H21N3O/c17-14(16(20)19-8-4-1-5-9-19)10-12-11-18-15-7-3-2-6-13(12)15/h2-3,6-7,11,14,18H,1,4-5,8-10,17H2/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3113 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -2.2219	SlogP: 2.05017	Reactive groups: 0

Topological Properties
Globularity: 0.0692923	Sterimol/B1: 2.47438	Sterimol/B2: 2.74344	Sterimol/B3: 3.47298
Sterimol/B4: 7.40338	Sterimol/L: 14.3253

Surface and Volume Properties
Accessible surface: 493.721	Positive charged surface: 333.28	Negative charged surface: 156.259	Volume: 277.875
Hydrophobic surface: 375.385	Hydrophilic surface: 118.336

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs02645699
PUBCHEM-ZINC00252382