MMsINC Database Search


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MMsINC code: MMs03432490

Type: Neutral
Formula: C₂₀H₂₆N₅O₂+

SMILES:

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

InChI:

InChI=1/C20H25N5O2/c1-5-14-7-9-15(10-8-14)24-11-13(3)12-25-16-17(21-19(24)25)22(4)20(27)23(6-2)18(16)26/h7-10,13H,5-6,11-12H2,1-4H3/p+1/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=22.7453 kcal/mol

Physical Properties
Molecular Weight: 368.461 g/mol	logS: -4.88568	SlogP: 2.95067	Reactive groups: 0

Topological Properties
Globularity: 0.0542308	Sterimol/B1: 3.21759	Sterimol/B2: 3.53747	Sterimol/B3: 3.7417
Sterimol/B4: 9.34849	Sterimol/L: 17.4973

Surface and Volume Properties
Accessible surface: 640.839	Positive charged surface: 478.64	Negative charged surface: 162.2	Volume: 360.375
Hydrophobic surface: 485.832	Hydrophilic surface: 155.007

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.