MMsINC Database Search


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MMsINC code: MMs00381742

Type: Neutral
Formula: C₂₄H₃₂N₄O₂

SMILES:

O(C)c1ccc(cc1)Cn1c2nc(C)c(NC(=O)C(C)(C)C)cc2nc1CCCC

InChI:

InChI=1/C24H32N4O2/c1-7-8-9-21-26-20-14-19(27-23(29)24(3,4)5)16(2)25-22(20)28(21)15-17-10-12-18(30-6)13-11-17/h10-14H,7-9,15H2,1-6H3,(H,27,29)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=105.021 kcal/mol

Physical Properties
Molecular Weight: 408.546 g/mol	logS: -5.84844	SlogP: 5.39019	Reactive groups: 0

Topological Properties
Globularity: 0.0704224	Sterimol/B1: 2.22746	Sterimol/B2: 3.82715	Sterimol/B3: 4.3925
Sterimol/B4: 13.4001	Sterimol/L: 16.5929

Surface and Volume Properties
Accessible surface: 743.748	Positive charged surface: 525.293	Negative charged surface: 218.454	Volume: 420.125
Hydrophobic surface: 601.788	Hydrophilic surface: 141.96

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.