MMsINC Database Search


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MMsINC code: MMs02070203

Type: Neutral
Formula: C₂₃H₂₃N₅O₃

SMILES:

O(C)c1ccc(cc1)-c1nc(c2NC(=O)N(c2n1)c1ccc(cc1)C(C)(C)C)C(=O)N

InChI:

InChI=1/C23H23N5O3/c1-23(2,3)14-7-9-15(10-8-14)28-21-18(26-22(28)30)17(19(24)29)25-20(27-21)13-5-11-16(31-4)12-6-13/h5-12H,1-4H3,(H2,24,29)(H,26,30)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=123.525 kcal/mol

Physical Properties
Molecular Weight: 417.469 g/mol	logS: -7.6992	SlogP: 4.2322	Reactive groups: 0

Topological Properties
Globularity: 0.0235059	Sterimol/B1: 2.37482	Sterimol/B2: 4.87441	Sterimol/B3: 7.17642
Sterimol/B4: 7.78585	Sterimol/L: 16.1497

Surface and Volume Properties
Accessible surface: 679.396	Positive charged surface: 430.315	Negative charged surface: 243.773	Volume: 390.75
Hydrophobic surface: 421.328	Hydrophilic surface: 258.068

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.