MMsINC Database Search


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MMsINC code: MMs00271035

Type: Neutral
Formula: C₁₉H₂₄N₆O₃

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCO)N1CCN(CC1)Cc1ccccc1)C

InChI:

InChI=1/C19H24N6O3/c1-22-16-15(17(27)21-19(22)28)25(11-12-26)18(20-16)24-9-7-23(8-10-24)13-14-5-3-2-4-6-14/h2-6,26H,7-13H2,1H3,(H,21,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.7593 kcal/mol

Physical Properties
Molecular Weight: 384.44 g/mol	logS: -2.93556	SlogP: 1.03	Reactive groups: 0

Topological Properties
Globularity: 0.0868932	Sterimol/B1: 2.29653	Sterimol/B2: 3.52919	Sterimol/B3: 4.89388
Sterimol/B4: 10.0349	Sterimol/L: 16.9256

Surface and Volume Properties
Accessible surface: 642.955	Positive charged surface: 474.699	Negative charged surface: 168.256	Volume: 358.25
Hydrophobic surface: 444.226	Hydrophilic surface: 198.729

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
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

MMs00271036
ASINEX-ZINC02419455