MMsINC Database Search


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MMsINC code: MMs02495114

Type: Neutral
Formula: C₁₆H₁₇N₃O₂

SMILES:

O=C1N(CCNCCN)C(=O)c2c3c1cccc3ccc2

InChI:

InChI=1/C16H17N3O2/c17-7-8-18-9-10-19-15(20)12-5-1-3-11-4-2-6-13(14(11)12)16(19)21/h1-6,18H,7-10,17H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.7822 kcal/mol

Physical Properties
Molecular Weight: 283.331 g/mol	logS: -3.27091	SlogP: 0.9841	Reactive groups: 0

Topological Properties
Globularity: 0.0450403	Sterimol/B1: 2.47144	Sterimol/B2: 2.83945	Sterimol/B3: 3.83219
Sterimol/B4: 7.2306	Sterimol/L: 16.4877

Surface and Volume Properties
Accessible surface: 522.404	Positive charged surface: 343.748	Negative charged surface: 167.585	Volume: 271.375
Hydrophobic surface: 376.433	Hydrophilic surface: 145.971

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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

MMs02495115
NCID-ZINC05758955