MMsINC Database Search


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MMsINC code: MMs02090302

Type: Neutral
Formula: C₁₆H₂₁N₃O

SMILES:

O=C(Nc1c2c([nH]c1)cccc2)N1CCCCC1CC

InChI:

InChI=1/C16H21N3O/c1-2-12-7-5-6-10-19(12)16(20)18-15-11-17-14-9-4-3-8-13(14)15/h3-4,8-9,11-12,17H,2,5-7,10H2,1H3,(H,18,20)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4848 kcal/mol

Physical Properties
Molecular Weight: 271.364 g/mol	logS: -2.89523	SlogP: 3.9643	Reactive groups: 0

Topological Properties
Globularity: 0.0332358	Sterimol/B1: 2.55811	Sterimol/B2: 3.09108	Sterimol/B3: 3.12322
Sterimol/B4: 7.47645	Sterimol/L: 14.8037

Surface and Volume Properties
Accessible surface: 515.968	Positive charged surface: 353.399	Negative charged surface: 156.333	Volume: 276
Hydrophobic surface: 427.457	Hydrophilic surface: 88.511

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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: no related molecules available.