MMsINC Database Search


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MMsINC code: MMs02730734

Type: Neutral
Formula: C₂₀H₂₄N₄O₂

SMILES:

O=C(N1CC(CCC1)C(=O)Nc1cc(C)c(cc1)C)c1ncc(nc1)C

InChI:

InChI=1/C20H24N4O2/c1-13-6-7-17(9-14(13)2)23-19(25)16-5-4-8-24(12-16)20(26)18-11-21-15(3)10-22-18/h6-7,9-11,16H,4-5,8,12H2,1-3H3,(H,23,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=130.922 kcal/mol

Physical Properties
Molecular Weight: 352.438 g/mol	logS: -2.62818	SlogP: 2.89276	Reactive groups: 0

Topological Properties
Globularity: 0.0178743	Sterimol/B1: 3.00424	Sterimol/B2: 3.04012	Sterimol/B3: 4.61435
Sterimol/B4: 4.7717	Sterimol/L: 20.3067

Surface and Volume Properties
Accessible surface: 636.58	Positive charged surface: 453.355	Negative charged surface: 183.225	Volume: 346.125
Hydrophobic surface: 547.194	Hydrophilic surface: 89.386

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.