MMsINC Database Search


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MMsINC code: MMs01718377

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

o1nc(nc1CCC(=O)NC1CCCCCC1)-c1ccccc1

InChI:

InChI=1/C18H23N3O2/c22-16(19-15-10-6-1-2-7-11-15)12-13-17-20-18(21-23-17)14-8-4-3-5-9-14/h3-5,8-9,15H,1-2,6-7,10-13H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8745 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -5.25961	SlogP: 3.50817	Reactive groups: 0

Topological Properties
Globularity: 0.0370305	Sterimol/B1: 2.91477	Sterimol/B2: 3.3771	Sterimol/B3: 4.33358
Sterimol/B4: 4.80419	Sterimol/L: 19.826

Surface and Volume Properties
Accessible surface: 601.664	Positive charged surface: 398.22	Negative charged surface: 203.445	Volume: 311.5
Hydrophobic surface: 514.522	Hydrophilic surface: 87.142

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.