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MMsINC code: MMs03276637

Type: Neutral
Formula: C₁₅H₂₁N₃O

SMILES:

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

InChI:

InChI=1/C15H21N3O/c1-10(2)8-18-15(19)13(16)7-11-9-17-14-6-4-3-5-12(11)14/h3-6,9-10,13,17H,7-8,16H2,1-2H3,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.0164 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -2.30449	SlogP: 1.80987	Reactive groups: 0

Topological Properties
Globularity: 0.0478075	Sterimol/B1: 2.88337	Sterimol/B2: 3.60728	Sterimol/B3: 4.54042
Sterimol/B4: 5.3917	Sterimol/L: 15.3738

Surface and Volume Properties
Accessible surface: 517.709	Positive charged surface: 337.065	Negative charged surface: 176.848	Volume: 271
Hydrophobic surface: 351.496	Hydrophilic surface: 166.213

Pharmacophoric Properties
Hydrogen bond donors: 3	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

MMs03276638
PUBCHEM-ZINC05461577