MMsINC Database Search


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MMsINC code: MMs00463828

Type: Neutral
Formula: C₁₈H₂₄NO₃+

SMILES:

O1C2C3(CC[N+](Cc4c3c1c(OC)cc4)(C)C)C=CCC2O

InChI:

InChI=1/C18H24NO3/c1-19(2)10-9-18-8-4-5-13(20)17(18)22-16-14(21-3)7-6-12(11-19)15(16)18/h4,6-8,13,17,20H,5,9-11H2,1-3H3/q+1/t13-,17-,18+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=135.87 kcal/mol

Physical Properties
Molecular Weight: 302.394 g/mol	logS: -1.84435	SlogP: 2.2613	Reactive groups: 0

Topological Properties
Globularity: 0.198886	Sterimol/B1: 2.2536	Sterimol/B2: 4.73999	Sterimol/B3: 5.59776
Sterimol/B4: 6.35976	Sterimol/L: 12.5625

Surface and Volume Properties
Accessible surface: 507.391	Positive charged surface: 413.479	Negative charged surface: 93.9114	Volume: 294.5
Hydrophobic surface: 381.576	Hydrophilic surface: 125.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 1
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.