MMsINC Database Search


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MMsINC code: MMs01020496

Type: Neutral
Formula: C₂₂H₂₆N₄O₃

SMILES:

O=C1N(C)C(=O)N(c2nc(C)c(CCC(=O)Nc3ccc(cc3)CC)c(c12)C)C

InChI:

InChI=1/C22H26N4O3/c1-6-15-7-9-16(10-8-15)24-18(27)12-11-17-13(2)19-20(23-14(17)3)25(4)22(29)26(5)21(19)28/h7-10H,6,11-12H2,1-5H3,(H,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.9074 kcal/mol

Physical Properties
Molecular Weight: 394.475 g/mol	logS: -4.46887	SlogP: 3.47388	Reactive groups: 0

Topological Properties
Globularity: 0.0305841	Sterimol/B1: 3.29987	Sterimol/B2: 3.51152	Sterimol/B3: 3.53118
Sterimol/B4: 6.60522	Sterimol/L: 20.9385

Surface and Volume Properties
Accessible surface: 692.427	Positive charged surface: 490.663	Negative charged surface: 201.765	Volume: 386.125
Hydrophobic surface: 554.58	Hydrophilic surface: 137.847

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.