MMsINC Database Search


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MMsINC code: MMs01812387

Type: Neutral
Formula: C₂₀H₂₄N₄O₃

SMILES:

O(CC)c1cc2c3ncnc(N4CC(CCC4)C(OCC)=O)c3[nH]c2cc1

InChI:

InChI=1/C20H24N4O3/c1-3-26-14-7-8-16-15(10-14)17-18(23-16)19(22-12-21-17)24-9-5-6-13(11-24)20(25)27-4-2/h7-8,10,12-13,23H,3-6,9,11H2,1-2H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.5156 kcal/mol

Physical Properties
Molecular Weight: 368.437 g/mol	logS: -4.05362	SlogP: 3.2893	Reactive groups: 0

Topological Properties
Globularity: 0.0158272	Sterimol/B1: 2.97807	Sterimol/B2: 3.44613	Sterimol/B3: 4.45748
Sterimol/B4: 5.52365	Sterimol/L: 22.6483

Surface and Volume Properties
Accessible surface: 657.036	Positive charged surface: 477.075	Negative charged surface: 174.425	Volume: 354.5
Hydrophobic surface: 487.145	Hydrophilic surface: 169.891

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: no related molecules available.