MMsINC Database Search


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MMsINC code: MMs02058009

Type: Neutral
Formula: C₂₁H₁₉N₅O₃

SMILES:

O(C)c1ccccc1-c1nc(c2NC(=O)N(c2n1)c1cc(C)c(cc1)C)C(=O)N

InChI:

InChI=1/C21H19N5O3/c1-11-8-9-13(10-12(11)2)26-20-17(24-21(26)28)16(18(22)27)23-19(25-20)14-6-4-5-7-15(14)29-3/h4-10H,1-3H3,(H2,22,27)(H,24,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.324 kcal/mol

Physical Properties
Molecular Weight: 389.415 g/mol	logS: -6.62746	SlogP: 3.55154	Reactive groups: 0

Topological Properties
Globularity: 0.00566592	Sterimol/B1: 2.39196	Sterimol/B2: 2.51212	Sterimol/B3: 3.96247
Sterimol/B4: 8.5849	Sterimol/L: 16.5269

Surface and Volume Properties
Accessible surface: 622.104	Positive charged surface: 384.179	Negative charged surface: 232.361	Volume: 355.125
Hydrophobic surface: 440.067	Hydrophilic surface: 182.037

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 5	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.