MMsINC Database Search


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MMsINC code: MMs03432360

Type: Neutral
Formula: C₂₂H₃₀N₅O₂+

SMILES:

O=C1N(CCC(C)C)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1ccc(cc1)CC)C

InChI:

InChI=1/C22H29N5O2/c1-5-16-7-9-17(10-8-16)25-12-6-13-26-18-19(23-21(25)26)24(4)22(29)27(20(18)28)14-11-15(2)3/h7-10,15H,5-6,11-14H2,1-4H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9094 kcal/mol

Physical Properties
Molecular Weight: 396.515 g/mol	logS: -5.91612	SlogP: 3.73087	Reactive groups: 0

Topological Properties
Globularity: 0.0438434	Sterimol/B1: 2.96008	Sterimol/B2: 3.46806	Sterimol/B3: 3.77852
Sterimol/B4: 8.61673	Sterimol/L: 19.6933

Surface and Volume Properties
Accessible surface: 691.22	Positive charged surface: 523.755	Negative charged surface: 167.465	Volume: 396.375
Hydrophobic surface: 542.199	Hydrophilic surface: 149.021

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.