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MMsINC code: MMs00817231

Type: Ionized
Formula: C₁₈H₂₈NO+

SMILES:

O(CC[NH+](CC=C)CC=C)c1ccc(cc1)C(CC)C

InChI:

InChI=1/C18H27NO/c1-5-12-19(13-6-2)14-15-20-18-10-8-17(9-11-18)16(4)7-3/h5-6,8-11,16H,1-2,7,12-15H2,3-4H3/p+1/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.9109 kcal/mol

Physical Properties
Molecular Weight: 274.428 g/mol	logS: -4.3208	SlogP: 2.8358	Reactive groups: 0

Topological Properties
Globularity: 0.0647711	Sterimol/B1: 3.55531	Sterimol/B2: 3.97021	Sterimol/B3: 4.47822
Sterimol/B4: 4.49647	Sterimol/L: 17.7814

Surface and Volume Properties
Accessible surface: 595.404	Positive charged surface: 418.571	Negative charged surface: 176.834	Volume: 321.125
Hydrophobic surface: 457.363	Hydrophilic surface: 138.041

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

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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Parent related molecule:

MMs00817230
CHEMBRIDGE-ZINC04978538