MMsINC Database Search


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MMsINC code: MMs01031655

Type: Neutral
Formula: C₂₁H₂₀N₄O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)-c1cc(N)ccc1)-c1cc(ccc1)C)C

InChI:

InChI=1/C21H20N4O2/c1-13-6-4-7-14(10-13)19-18-17(23(2)21(27)24(3)20(18)26)12-25(19)16-9-5-8-15(22)11-16/h4-12H,22H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2111 kcal/mol

Physical Properties
Molecular Weight: 360.417 g/mol	logS: -4.47699	SlogP: 3.67672	Reactive groups: 0

Topological Properties
Globularity: 0.0863176	Sterimol/B1: 2.48836	Sterimol/B2: 3.43295	Sterimol/B3: 5.23257
Sterimol/B4: 8.38858	Sterimol/L: 14.2313

Surface and Volume Properties
Accessible surface: 596.156	Positive charged surface: 411.206	Negative charged surface: 184.95	Volume: 345.5
Hydrophobic surface: 459.912	Hydrophilic surface: 136.244

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.