MMsINC Database Search


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MMsINC code: MMs02699679

Type: Neutral
Formula: C₁₈H₂₃N₃O₂

SMILES:

O=C(N1CCCc2c1cccc2)CCC(=O)NN=C1CCCC1

InChI:

InChI=1/C18H23N3O2/c22-17(20-19-15-8-2-3-9-15)11-12-18(23)21-13-5-7-14-6-1-4-10-16(14)21/h1,4,6,10H,2-3,5,7-9,11-13H2,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.1309 kcal/mol

Physical Properties
Molecular Weight: 313.401 g/mol	logS: -2.65729	SlogP: 2.79217	Reactive groups: 0

Topological Properties
Globularity: 0.014396	Sterimol/B1: 2.88728	Sterimol/B2: 3.03242	Sterimol/B3: 3.09907
Sterimol/B4: 6.98042	Sterimol/L: 19.1969

Surface and Volume Properties
Accessible surface: 602.408	Positive charged surface: 422.184	Negative charged surface: 180.224	Volume: 313.375
Hydrophobic surface: 508.698	Hydrophilic surface: 93.71

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.