MMsINC Database Search


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MMsINC code: MMs03024223

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

O(C(c1ccccc1)c1ccccc1)CC1CCC[NH+](C1)C

InChI:

InChI=1/C20H25NO/c1-21-14-8-9-17(15-21)16-22-20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-13,17,20H,8-9,14-16H2,1H3/p+1/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.9475 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -3.77119	SlogP: 2.8128	Reactive groups: 0

Topological Properties
Globularity: 0.201012	Sterimol/B1: 2.12374	Sterimol/B2: 4.9805	Sterimol/B3: 6.51335
Sterimol/B4: 6.70983	Sterimol/L: 14.6568

Surface and Volume Properties
Accessible surface: 588.377	Positive charged surface: 424.794	Negative charged surface: 163.584	Volume: 327
Hydrophobic surface: 548.257	Hydrophilic surface: 40.12

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:

MMs03024222
PUBCHEM-ZINC03620926