MMsINC Database Search


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MMsINC code: MMs02004097

Type: Neutral
Formula: C₂₁H₂₅N₂O+

SMILES:

OC1(N2C(=[N+](C1)c1ccccc1C)CCCC2)c1ccc(cc1)C

InChI:

InChI=1/C21H25N2O/c1-16-10-12-18(13-11-16)21(24)15-22(19-8-4-3-7-17(19)2)20-9-5-6-14-23(20)21/h3-4,7-8,10-13,24H,5-6,9,14-15H2,1-2H3/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=93.5082 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.28422	SlogP: 4.00224	Reactive groups: 0

Topological Properties
Globularity: 0.22613	Sterimol/B1: 2.81601	Sterimol/B2: 3.56152	Sterimol/B3: 5.54429
Sterimol/B4: 7.46384	Sterimol/L: 14.8184

Surface and Volume Properties
Accessible surface: 568.913	Positive charged surface: 377.768	Negative charged surface: 191.145	Volume: 334.375
Hydrophobic surface: 525.885	Hydrophilic surface: 43.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 2
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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Ions/Tautomers related molecules: no related molecules available.