MMsINC Database Search


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MMsINC code: MMs00971539

Type: Neutral
Formula: C₂₁H₂₄N₄O₄

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)N1CCN(CC1)C(OCC)=O)cccc2)C

InChI:

InChI=1/C21H24N4O4/c1-4-29-21(28)25-11-9-24(10-12-25)20(27)17-13-15-18(22(17)2)14-7-5-6-8-16(14)23(3)19(15)26/h5-8,13H,4,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.95 kcal/mol

Physical Properties
Molecular Weight: 396.447 g/mol	logS: -3.1483	SlogP: 2.5556	Reactive groups: 0

Topological Properties
Globularity: 0.063516	Sterimol/B1: 2.53195	Sterimol/B2: 2.60923	Sterimol/B3: 4.80891
Sterimol/B4: 7.93695	Sterimol/L: 18.3129

Surface and Volume Properties
Accessible surface: 651.243	Positive charged surface: 472.546	Negative charged surface: 178.697	Volume: 369.375
Hydrophobic surface: 517.988	Hydrophilic surface: 133.255

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.