MMsINC Database Search


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MMsINC code: MMs02430098

Type: Neutral
Formula: C₁₈H₂₁NO₂

SMILES:

O=C1C2N(c3c(C24C(CC1)CCCC4)cccc3)C(=O)C

InChI:

InChI=1/C18H21NO2/c1-12(20)19-15-8-3-2-7-14(15)18-11-5-4-6-13(18)9-10-16(21)17(18)19/h2-3,7-8,13,17H,4-6,9-11H2,1H3/t13-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=166.104 kcal/mol

Physical Properties
Molecular Weight: 283.371 g/mol	logS: -3.95781	SlogP: 3.2126	Reactive groups: 0

Topological Properties
Globularity: 0.329619	Sterimol/B1: 3.62918	Sterimol/B2: 3.75873	Sterimol/B3: 4.61756
Sterimol/B4: 6.83847	Sterimol/L: 10.8619

Surface and Volume Properties
Accessible surface: 460.411	Positive charged surface: 296.69	Negative charged surface: 163.721	Volume: 278.25
Hydrophobic surface: 402.276	Hydrophilic surface: 58.135

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.