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MMsINC code: MMs01784033

Type: Neutral
Formula: C₁₈H₂₄N₂O₂

SMILES:

OC(=O)C1NC(c2[nH]c3c(c2C1)cccc3)CCCCCC

InChI:

InChI=1/C18H24N2O2/c1-2-3-4-5-10-15-17-13(11-16(19-15)18(21)22)12-8-6-7-9-14(12)20-17/h6-9,15-16,19-20H,2-5,10-11H2,1H3,(H,21,22)/t15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.3147 kcal/mol

Physical Properties
Molecular Weight: 300.402 g/mol	logS: -4.33777	SlogP: 3.87377	Reactive groups: 0

Topological Properties
Globularity: 0.0541442	Sterimol/B1: 2.947	Sterimol/B2: 3.96172	Sterimol/B3: 4.40026
Sterimol/B4: 7.18353	Sterimol/L: 17.6089

Surface and Volume Properties
Accessible surface: 583.684	Positive charged surface: 392.908	Negative charged surface: 185.002	Volume: 307
Hydrophobic surface: 428.92	Hydrophilic surface: 154.764

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.