MMsINC Database Search


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MMsINC code: MMs00414988

Type: Neutral
Formula: C₂₀H₂₆N₄O₂

SMILES:

O(C)c1ccccc1CNC(=O)C1CCN(CC1)c1nc(cc(n1)C)C

InChI:

InChI=1/C20H26N4O2/c1-14-12-15(2)23-20(22-14)24-10-8-16(9-11-24)19(25)21-13-17-6-4-5-7-18(17)26-3/h4-7,12,16H,8-11,13H2,1-3H3,(H,21,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.5077 kcal/mol

Physical Properties
Molecular Weight: 354.454 g/mol	logS: -3.74338	SlogP: 2.90124	Reactive groups: 0

Topological Properties
Globularity: 0.0493636	Sterimol/B1: 2.92192	Sterimol/B2: 3.19035	Sterimol/B3: 4.42099
Sterimol/B4: 6.95419	Sterimol/L: 18.5026

Surface and Volume Properties
Accessible surface: 660.084	Positive charged surface: 491.241	Negative charged surface: 168.843	Volume: 355.75
Hydrophobic surface: 590.269	Hydrophilic surface: 69.815

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.