MMsINC Database Search


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MMsINC code: MMs02003969

Type: Neutral
Formula: C₂₁H₂₅N₂O+

SMILES:

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

InChI:

InChI=1/C21H25N2O/c1-16-6-10-18(11-7-16)21(24)15-22(19-12-8-17(2)9-13-19)20-5-3-4-14-23(20)21/h6-13,24H,3-5,14-15H2,1-2H3/q+1/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.2483 kcal/mol

Physical Properties
Molecular Weight: 321.444 g/mol	logS: -4.59767	SlogP: 4.00224	Reactive groups: 0

Topological Properties
Globularity: 0.193129	Sterimol/B1: 2.34038	Sterimol/B2: 2.56176	Sterimol/B3: 5.9132
Sterimol/B4: 8.58576	Sterimol/L: 15.7819

Surface and Volume Properties
Accessible surface: 584.455	Positive charged surface: 393.779	Negative charged surface: 190.676	Volume: 335.375
Hydrophobic surface: 540.476	Hydrophilic surface: 43.979

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.