MMsINC Database Search


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MMsINC code: MMs00325383

Type: Neutral
Formula: C₂₁H₂₇N₅O₄

SMILES:

O=C1N(C)C(=O)N(c2nc(n(c12)CC(O)COCC=C)N(Cc1ccccc1)C)C

InChI:

InChI=1/C21H27N5O4/c1-5-11-30-14-16(27)13-26-17-18(24(3)21(29)25(4)19(17)28)22-20(26)23(2)12-15-9-7-6-8-10-15/h5-10,16,27H,1,11-14H2,2-4H3/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5965 kcal/mol

Physical Properties
Molecular Weight: 413.478 g/mol	logS: -3.42171	SlogP: 2.2576	Reactive groups: 0

Topological Properties
Globularity: 0.0832779	Sterimol/B1: 2.56313	Sterimol/B2: 5.15128	Sterimol/B3: 6.16837
Sterimol/B4: 8.91335	Sterimol/L: 15.2217

Surface and Volume Properties
Accessible surface: 698.961	Positive charged surface: 510.639	Negative charged surface: 188.322	Volume: 397
Hydrophobic surface: 536.136	Hydrophilic surface: 162.825

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.