MMsINC Database Search


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MMsINC code: MMs01675214

Type: Neutral
Formula: C₁₈H₂₁N₃O

SMILES:

O=C(NN=C1CCCCCCC1)c1nc2c(cc1)cccc2

InChI:

InChI=1/C18H21N3O/c22-18(21-20-15-9-4-2-1-3-5-10-15)17-13-12-14-8-6-7-11-16(14)19-17/h6-8,11-13H,1-5,9-10H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.417 kcal/mol

Physical Properties
Molecular Weight: 295.386 g/mol	logS: -4.67239	SlogP: 4.0649	Reactive groups: 0

Topological Properties
Globularity: 0.0627702	Sterimol/B1: 3.44162	Sterimol/B2: 3.8723	Sterimol/B3: 3.97775
Sterimol/B4: 5.96763	Sterimol/L: 15.8665

Surface and Volume Properties
Accessible surface: 549.865	Positive charged surface: 343.139	Negative charged surface: 201.535	Volume: 296.5
Hydrophobic surface: 476.74	Hydrophilic surface: 73.125

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.