MMsINC Database Search


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MMsINC code: MMs03351148

Type: Neutral
Formula: C₂₀H₂₆N₅O₂+

SMILES:

O=C1N(CC)C(=O)N(c2[nH]c3[n+](c12)CCN3c1ccc(cc1)CCCC)C

InChI:

InChI=1/C20H25N5O2/c1-4-6-7-14-8-10-15(11-9-14)24-12-13-25-16-17(21-19(24)25)22(3)20(27)23(5-2)18(16)26/h8-11H,4-7,12-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.1729 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -5.51258	SlogP: 3.09477	Reactive groups: 0

Topological Properties
Globularity: 0.0271403	Sterimol/B1: 2.08475	Sterimol/B2: 4.18402	Sterimol/B3: 4.47286
Sterimol/B4: 6.10683	Sterimol/L: 20.8897

Surface and Volume Properties
Accessible surface: 652.533	Positive charged surface: 492.771	Negative charged surface: 159.762	Volume: 360.125
Hydrophobic surface: 498.71	Hydrophilic surface: 153.823

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.