MMsINC Database Search


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MMsINC code: MMs03158575

Type: Neutral
Formula: C₁₈H₂₄N₂O

SMILES:

O=C(NC1CCCC(C)C1C)c1[nH]c2c(cc(cc2)C)c1

InChI:

InChI=1/C18H24N2O/c1-11-7-8-16-14(9-11)10-17(19-16)18(21)20-15-6-4-5-12(2)13(15)3/h7-10,12-13,15,19H,4-6H2,1-3H3,(H,20,21)/t12-,13+,15+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4459 kcal/mol

Physical Properties
Molecular Weight: 284.403 g/mol	logS: -4.63588	SlogP: 4.03082	Reactive groups: 0

Topological Properties
Globularity: 0.0442551	Sterimol/B1: 3.45919	Sterimol/B2: 3.47308	Sterimol/B3: 4.04401
Sterimol/B4: 4.24675	Sterimol/L: 17.5544

Surface and Volume Properties
Accessible surface: 555.426	Positive charged surface: 354.611	Negative charged surface: 195.187	Volume: 299
Hydrophobic surface: 460.297	Hydrophilic surface: 95.129

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.