MMsINC Database Search


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MMsINC code: MMs03423790

Type: Neutral
Formula: C₂₁H₂₈N₅O₂+

SMILES:

O=C1N(CCCCC)C(=O)N(c2[nH]c3[n+](c12)CCCN3c1cc(ccc1)C)C

InChI:

InChI=1/C21H27N5O2/c1-4-5-6-11-26-19(27)17-18(23(3)21(26)28)22-20-24(12-8-13-25(17)20)16-10-7-9-15(2)14-16/h7,9-10,14H,4-6,8,11-13H2,1-3H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=18.6026 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.4009	SlogP: 3.62102	Reactive groups: 0

Topological Properties
Globularity: 0.0639256	Sterimol/B1: 3.23387	Sterimol/B2: 4.88748	Sterimol/B3: 5.52572
Sterimol/B4: 5.69228	Sterimol/L: 19.9582

Surface and Volume Properties
Accessible surface: 682.708	Positive charged surface: 518.288	Negative charged surface: 164.42	Volume: 380.25
Hydrophobic surface: 568.716	Hydrophilic surface: 113.992

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.