MMsINC Database Search


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MMsINC code: MMs00827118

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C1N(CC=C)C(=O)CC1Nc1ccc(N2CCCCC2)cc1

InChI:

InChI=1/C18H23N3O2/c1-2-10-21-17(22)13-16(18(21)23)19-14-6-8-15(9-7-14)20-11-4-3-5-12-20/h2,6-9,16,19H,1,3-5,10-13H2/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.4552 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -2.84378	SlogP: 2.4023	Reactive groups: 0

Topological Properties
Globularity: 0.0726648	Sterimol/B1: 2.32172	Sterimol/B2: 2.53088	Sterimol/B3: 4.90476
Sterimol/B4: 6.7831	Sterimol/L: 16.8207

Surface and Volume Properties
Accessible surface: 582.338	Positive charged surface: 393.323	Negative charged surface: 189.015	Volume: 314.875
Hydrophobic surface: 430.775	Hydrophilic surface: 151.563

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.