MMsINC Database Search


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MMsINC code: MMs01931396

Type: Neutral
Formula: C₁₈H₂₃N₃O

SMILES:

O=C(NCCC=1CCCCC=1)CCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C18H23N3O/c22-18(19-13-12-14-6-2-1-3-7-14)11-10-17-20-15-8-4-5-9-16(15)21-17/h4-6,8-9H,1-3,7,10-13H2,(H,19,22)(H,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3544 kcal/mol

Physical Properties
Molecular Weight: 297.402 g/mol	logS: -3.69327	SlogP: 3.50217	Reactive groups: 0

Topological Properties
Globularity: 0.028737	Sterimol/B1: 2.857	Sterimol/B2: 3.47926	Sterimol/B3: 4.06096
Sterimol/B4: 4.31338	Sterimol/L: 20.6181

Surface and Volume Properties
Accessible surface: 606.29	Positive charged surface: 427.492	Negative charged surface: 178.798	Volume: 308
Hydrophobic surface: 500.101	Hydrophilic surface: 106.189

Pharmacophoric Properties
Hydrogen bond donors: 3	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.