MMsINC Database Search


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MMsINC code: MMs03653858

Type: Neutral
Formula: C₁₆H₁₉N₃O

SMILES:

O=C(Nc1ccccc1)NCCCc1ccccc1N

InChI:

InChI=1/C16H19N3O/c17-15-11-5-4-7-13(15)8-6-12-18-16(20)19-14-9-2-1-3-10-14/h1-5,7,9-11H,6,8,12,17H2,(H2,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.8184 kcal/mol

Physical Properties
Molecular Weight: 269.348 g/mol	logS: -3.18021	SlogP: 3.02307	Reactive groups: 0

Topological Properties
Globularity: 0.0400241	Sterimol/B1: 3.27653	Sterimol/B2: 3.4224	Sterimol/B3: 3.66775
Sterimol/B4: 4.13257	Sterimol/L: 18.5842

Surface and Volume Properties
Accessible surface: 543.406	Positive charged surface: 349.648	Negative charged surface: 193.758	Volume: 276.375
Hydrophobic surface: 431.185	Hydrophilic surface: 112.221

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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: no related molecules available.