MMsINC Database Search


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MMsINC code: MMs00265750

Type: Neutral
Formula: C₂₀H₂₆N₆O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)c1ccccc1)N1CCN(CC1)C)C

InChI:

InChI=1/C20H26N6O3/c1-22-9-11-25(12-10-22)19-21-17-16(18(28)24(3)20(29)23(17)2)26(19)13-15(27)14-7-5-4-6-8-14/h4-8,15,27H,9-13H2,1-3H3/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.2083 kcal/mol

Physical Properties
Molecular Weight: 398.467 g/mol	logS: -2.82957	SlogP: 1.3722	Reactive groups: 0

Topological Properties
Globularity: 0.071776	Sterimol/B1: 2.45225	Sterimol/B2: 2.8086	Sterimol/B3: 4.10914
Sterimol/B4: 11.1662	Sterimol/L: 14.8437

Surface and Volume Properties
Accessible surface: 639.26	Positive charged surface: 498.257	Negative charged surface: 141.003	Volume: 376.25
Hydrophobic surface: 527.296	Hydrophilic surface: 111.964

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

MMs00265751
ASINEX-ZINC02224488