MMsINC Database Search


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MMsINC code: MMs03424905

Type: Neutral
Formula: C₂₁H₂₈N₅O₂+

SMILES:

O=C1N(CCCC)C(=O)N(c2[nH]c3[n+](c12)CC(CN3c1ccc(cc1)C)C)C

InChI:

InChI=1/C21H27N5O2/c1-5-6-11-24-19(27)17-18(23(4)21(24)28)22-20-25(12-15(3)13-26(17)20)16-9-7-14(2)8-10-16/h7-10,15H,5-6,11-13H2,1-4H3/p+1/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1972 kcal/mol

Physical Properties
Molecular Weight: 382.488 g/mol	logS: -5.08745	SlogP: 3.47692	Reactive groups: 0

Topological Properties
Globularity: 0.0644569	Sterimol/B1: 2.2655	Sterimol/B2: 5.13118	Sterimol/B3: 5.32861
Sterimol/B4: 6.77464	Sterimol/L: 19.213

Surface and Volume Properties
Accessible surface: 673.779	Positive charged surface: 504.32	Negative charged surface: 169.459	Volume: 377.875
Hydrophobic surface: 540.489	Hydrophilic surface: 133.29

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 4
Chiral centers: 1

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.