MMsINC Database Search


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MMsINC code: MMs01953622

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O(C(=O)C1CCN(CC1)c1ncnc2c1n(c1c2cc(cc1)C)C)CC

InChI:

InChI=1/C20H24N4O2/c1-4-26-20(25)14-7-9-24(10-8-14)19-18-17(21-12-22-19)15-11-13(2)5-6-16(15)23(18)3/h5-6,11-12,14H,4,7-10H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1181 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -4.04396	SlogP: 3.56862	Reactive groups: 0

Topological Properties
Globularity: 0.0453839	Sterimol/B1: 2.36277	Sterimol/B2: 3.38045	Sterimol/B3: 5.15562
Sterimol/B4: 6.99052	Sterimol/L: 19.8038

Surface and Volume Properties
Accessible surface: 624.586	Positive charged surface: 457.696	Negative charged surface: 162.142	Volume: 348
Hydrophobic surface: 499.302	Hydrophilic surface: 125.284

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: no related molecules available.