MMsINC Database Search


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MMsINC code: MMs03429482

Type: Neutral
Formula: C₂₀H₂₆N₅O₂+

SMILES:

O=C1N(CCC)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1cc(C)c(cc1)C)C

InChI:

InChI=1/C20H25N5O2/c1-5-9-25-18(26)16-17(22(4)20(25)27)21-19-23(10-6-11-24(16)19)15-8-7-13(2)14(3)12-15/h7-8,12H,5-6,9-11H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.3801 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -4.84438	SlogP: 3.14924	Reactive groups: 0

Topological Properties
Globularity: 0.0624718	Sterimol/B1: 3.3542	Sterimol/B2: 4.6727	Sterimol/B3: 5.19387
Sterimol/B4: 6.13715	Sterimol/L: 18.2303

Surface and Volume Properties
Accessible surface: 642.888	Positive charged surface: 480.043	Negative charged surface: 162.846	Volume: 360.75
Hydrophobic surface: 527.637	Hydrophilic surface: 115.251

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
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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Ions/Tautomers related molecules: no related molecules available.