MMsINC Database Search


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MMsINC code: MMs01716815

Type: Ionized
Formula: C₂₁H₂₅N₂O+

SMILES:

O=C(C([NH+](Cc1ccccc1C)C)C)c1c2c([nH]c1C)cccc2

InChI:

InChI=1/C21H24N2O/c1-14-9-5-6-10-17(14)13-23(4)16(3)21(24)20-15(2)22-19-12-8-7-11-18(19)20/h5-12,16,22H,13H2,1-4H3/p+1/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9148 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.73561	SlogP: 3.33724	Reactive groups: 0

Topological Properties
Globularity: 0.070259	Sterimol/B1: 2.84641	Sterimol/B2: 3.14896	Sterimol/B3: 4.65209
Sterimol/B4: 7.26506	Sterimol/L: 17.3843

Surface and Volume Properties
Accessible surface: 591.787	Positive charged surface: 362.334	Negative charged surface: 223.71	Volume: 345.25
Hydrophobic surface: 519.899	Hydrophilic surface: 71.888

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01716814
ENAMINE-ZINC06949187