MMsINC Database Search


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MMsINC code: MMs03680692

Type: Ionized
Formula: C₂₁H₂₉N₂O+

SMILES:

O(CC)c1ccccc1C[NH+]1CCC(Nc2cc(ccc2)C)CC1

InChI:

InChI=1/C21H28N2O/c1-3-24-21-10-5-4-8-18(21)16-23-13-11-19(12-14-23)22-20-9-6-7-17(2)15-20/h4-10,15,19,22H,3,11-14,16H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.694 kcal/mol

Physical Properties
Molecular Weight: 325.476 g/mol	logS: -4.22663	SlogP: 3.31952	Reactive groups: 0

Topological Properties
Globularity: 0.0917664	Sterimol/B1: 2.45683	Sterimol/B2: 3.44569	Sterimol/B3: 5.2602
Sterimol/B4: 8.29939	Sterimol/L: 17.4193

Surface and Volume Properties
Accessible surface: 639.861	Positive charged surface: 456.806	Negative charged surface: 183.055	Volume: 358
Hydrophobic surface: 588.03	Hydrophilic surface: 51.831

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

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:

MMs03680691
PUBCHEM-ZINC06350730