MMsINC Database Search


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MMsINC code: MMs02295072

Type: Neutral
Formula: C₁₈H₁₈NO₃+

SMILES:

O(C)c1cc2c3cc(OC)cc4CC[n+](c34)cc2cc1OC

InChI:

InChI=1/C18H18NO3/c1-20-13-6-11-4-5-19-10-12-7-16(21-2)17(22-3)9-14(12)15(8-13)18(11)19/h6-10H,4-5H2,1-3H3/q+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.915 kcal/mol

Physical Properties
Molecular Weight: 296.346 g/mol	logS: -4.05593	SlogP: 3.12877	Reactive groups: 0

Topological Properties
Globularity: 0.0207733	Sterimol/B1: 2.3042	Sterimol/B2: 2.38132	Sterimol/B3: 2.38175
Sterimol/B4: 9.037	Sterimol/L: 14.0853

Surface and Volume Properties
Accessible surface: 535.694	Positive charged surface: 427.847	Negative charged surface: 89.6612	Volume: 285.375
Hydrophobic surface: 475.771	Hydrophilic surface: 59.923

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