MMsINC Database Search


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MMsINC code: MMs03552641

Type: Neutral
Formula: C₂₁H₂₇N₂O+

SMILES:

O(CCCC[n+]1c2c([nH]c1C(C)C)cccc2)c1ccccc1C

InChI:

InChI=1/C21H26N2O/c1-16(2)21-22-18-11-5-6-12-19(18)23(21)14-8-9-15-24-20-13-7-4-10-17(20)3/h4-7,10-13,16H,8-9,14-15H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.2992 kcal/mol

Physical Properties
Molecular Weight: 323.46 g/mol	logS: -4.47876	SlogP: 5.01282	Reactive groups: 0

Topological Properties
Globularity: 0.0968963	Sterimol/B1: 2.00343	Sterimol/B2: 5.22759	Sterimol/B3: 6.44285
Sterimol/B4: 6.71272	Sterimol/L: 17.2359

Surface and Volume Properties
Accessible surface: 636.914	Positive charged surface: 426.303	Negative charged surface: 210.611	Volume: 346.875
Hydrophobic surface: 562.244	Hydrophilic surface: 74.67

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.