MMsINC Database Search


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MMsINC code: MMs03319986

Type: Ionized
Formula: C₂₀H₂₇N₂O+

SMILES:

O(C(c1ccccc1)c1ccccc1)CC1[NH+](CCN(C1)C)C

InChI:

InChI=1/C20H26N2O/c1-21-13-14-22(2)19(15-21)16-23-20(17-9-5-3-6-10-17)18-11-7-4-8-12-18/h3-12,19-20H,13-16H2,1-2H3/p+1/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.2011 kcal/mol

Physical Properties
Molecular Weight: 311.449 g/mol	logS: -3.18921	SlogP: 1.7168	Reactive groups: 0

Topological Properties
Globularity: 0.199995	Sterimol/B1: 3.3816	Sterimol/B2: 4.58387	Sterimol/B3: 4.98047
Sterimol/B4: 7.08845	Sterimol/L: 13.764

Surface and Volume Properties
Accessible surface: 598.286	Positive charged surface: 447.056	Negative charged surface: 151.231	Volume: 340
Hydrophobic surface: 567.3	Hydrophilic surface: 30.986

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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:

MMs03319985
PUBCHEM-ZINC05599886