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MMsINC code: MMs00719451

Type: Ionized
Formula: C₁₈H₃₀NO₃+

SMILES:

O1C(C[NH+](CC1C)CCOCCOc1cc(ccc1)CC)C

InChI:

InChI=1/C18H29NO3/c1-4-17-6-5-7-18(12-17)21-11-10-20-9-8-19-13-15(2)22-16(3)14-19/h5-7,12,15-16H,4,8-11,13-14H2,1-3H3/p+1/t15-,16+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6858 kcal/mol

Physical Properties
Molecular Weight: 308.442 g/mol	logS: -3.38644	SlogP: 1.33647	Reactive groups: 0

Topological Properties
Globularity: 0.160295	Sterimol/B1: 3.09555	Sterimol/B2: 3.71803	Sterimol/B3: 5.40451
Sterimol/B4: 7.9815	Sterimol/L: 15.5513

Surface and Volume Properties
Accessible surface: 641.921	Positive charged surface: 501.714	Negative charged surface: 140.207	Volume: 334.375
Hydrophobic surface: 554.4	Hydrophilic surface: 87.521

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

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:

MMs00719450
CHEMBRIDGE-ZINC02822742