MMsINC Database Search


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MMsINC code: MMs01629268

Type: Neutral
Formula: C₂₀H₂₆N₄O₃

SMILES:

O=C1NC(=O)N(CCC)C(N)=C1N(CCCC)C(=O)\C=C\c1ccccc1

InChI:

InChI=1/C20H26N4O3/c1-3-5-14-23(16(25)12-11-15-9-7-6-8-10-15)17-18(21)24(13-4-2)20(27)22-19(17)26/h6-12H,3-5,13-14,21H2,1-2H3,(H,22,26,27)/b12-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.9796 kcal/mol

Physical Properties
Molecular Weight: 370.453 g/mol	logS: -4.33221	SlogP: 2.4181	Reactive groups: 0

Topological Properties
Globularity: 0.0990315	Sterimol/B1: 2.2651	Sterimol/B2: 3.92882	Sterimol/B3: 4.86497
Sterimol/B4: 9.76431	Sterimol/L: 18.3726

Surface and Volume Properties
Accessible surface: 659.87	Positive charged surface: 413.819	Negative charged surface: 246.051	Volume: 365.5
Hydrophobic surface: 456.372	Hydrophilic surface: 203.498

Pharmacophoric Properties
Hydrogen bond donors: 2	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.