MMsINC Database Search


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MMsINC code: MMs01151158

Type: Neutral
Formula: C₂₄H₂₄N₄O

SMILES:

O=C(NC(C)c1ccccc1)c1n(nc(c1)-c1n(ccc1)C)-c1ccc(cc1)C

InChI:

InChI=1/C24H24N4O/c1-17-11-13-20(14-12-17)28-23(16-21(26-28)22-10-7-15-27(22)3)24(29)25-18(2)19-8-5-4-6-9-19/h4-16,18H,1-3H3,(H,25,29)/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2118 kcal/mol

Physical Properties
Molecular Weight: 384.483 g/mol	logS: -5.10808	SlogP: 5.13192	Reactive groups: 0

Topological Properties
Globularity: 0.0663654	Sterimol/B1: 2.40713	Sterimol/B2: 3.12841	Sterimol/B3: 4.18771
Sterimol/B4: 12.4319	Sterimol/L: 16.7379

Surface and Volume Properties
Accessible surface: 698.864	Positive charged surface: 399.795	Negative charged surface: 299.069	Volume: 390.5
Hydrophobic surface: 614.428	Hydrophilic surface: 84.436

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.