MMsINC Database Search


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MMsINC code: MMs02626525

Type: Neutral
Formula: C₁₆H₁₇N₃O

SMILES:

O=C1N(c2c(N(c3ncccc13)CCC)cccc2)C

InChI:

InChI=1/C16H17N3O/c1-3-11-19-14-9-5-4-8-13(14)18(2)16(20)12-7-6-10-17-15(12)19/h4-10H,3,11H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.216 kcal/mol

Physical Properties
Molecular Weight: 267.332 g/mol	logS: -2.93675	SlogP: 3.2197	Reactive groups: 0

Topological Properties
Globularity: 0.521043	Sterimol/B1: 2.08098	Sterimol/B2: 3.73103	Sterimol/B3: 5.65532
Sterimol/B4: 8.552	Sterimol/L: 11.595

Surface and Volume Properties
Accessible surface: 483.553	Positive charged surface: 329.011	Negative charged surface: 154.541	Volume: 266.375
Hydrophobic surface: 419.313	Hydrophilic surface: 64.24

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.