MMsINC Database Search


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MMsINC code: MMs00378892

Type: Neutral
Formula: C₂₁H₂₆N₄O₂

SMILES:

O(C)c1cc(ccc1)Cn1c2nc(C)c(NC(=O)C)cc2nc1CCCC

InChI:

InChI=1/C21H26N4O2/c1-5-6-10-20-24-19-12-18(23-15(3)26)14(2)22-21(19)25(20)13-16-8-7-9-17(11-16)27-4/h7-9,11-12H,5-6,10,13H2,1-4H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.4605 kcal/mol

Physical Properties
Molecular Weight: 366.465 g/mol	logS: -5.24313	SlogP: 4.36399	Reactive groups: 0

Topological Properties
Globularity: 0.0841604	Sterimol/B1: 2.39015	Sterimol/B2: 3.40318	Sterimol/B3: 4.18508
Sterimol/B4: 12.6758	Sterimol/L: 16.1736

Surface and Volume Properties
Accessible surface: 667.076	Positive charged surface: 473.081	Negative charged surface: 193.995	Volume: 368.375
Hydrophobic surface: 556.466	Hydrophilic surface: 110.61

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.