MMsINC Database Search


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MMsINC code: MMs03388294

Type: Neutral
Formula: C₂₂H₂₈N₅O₂+

SMILES:

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

InChI:

InChI=1/C22H27N5O2/c1-5-6-7-16-8-10-17(11-9-16)25-12-13-26-18-19(23-21(25)26)24(4)22(29)27(20(18)28)14-15(2)3/h8-11H,2,5-7,12-14H2,1,3-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.9647 kcal/mol

Physical Properties
Molecular Weight: 394.499 g/mol	logS: -5.69855	SlogP: 3.65097	Reactive groups: 0

Topological Properties
Globularity: 0.0286537	Sterimol/B1: 2.09209	Sterimol/B2: 4.28232	Sterimol/B3: 4.41194
Sterimol/B4: 6.04544	Sterimol/L: 21.0734

Surface and Volume Properties
Accessible surface: 692.592	Positive charged surface: 511.619	Negative charged surface: 180.973	Volume: 391.375
Hydrophobic surface: 529.4	Hydrophilic surface: 163.192

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.