MMsINC Database Search


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MMsINC code: MMs03435523

Type: Neutral
Formula: C₂₁H₂₆N₅O₂+

SMILES:

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

InChI:

InChI=1/C21H25N5O2/c1-13(2)10-26-19(27)17-18(23(5)21(26)28)22-20-24(11-15(4)12-25(17)20)16-8-6-14(3)7-9-16/h6-9,15H,1,10-12H2,2-5H3/p+1/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.701 kcal/mol

Physical Properties
Molecular Weight: 380.472 g/mol	logS: -4.55643	SlogP: 3.25292	Reactive groups: 0

Topological Properties
Globularity: 0.062556	Sterimol/B1: 3.48835	Sterimol/B2: 3.53964	Sterimol/B3: 3.62797
Sterimol/B4: 8.70157	Sterimol/L: 17.3503

Surface and Volume Properties
Accessible surface: 652.292	Positive charged surface: 469.801	Negative charged surface: 182.491	Volume: 372.75
Hydrophobic surface: 512.354	Hydrophilic surface: 139.938

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.