MMsINC Database Search


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MMsINC code: MMs02911666

Type: Neutral
Formula: C₂₀H₁₈N₄O₃

SMILES:

O=C1N(N(C)C(C)=C1\N=C\1/c2c(N(CO)C/1=O)cccc2)c1ccccc1

InChI:

InChI=1/C20H18N4O3/c1-13-17(20(27)24(22(13)2)14-8-4-3-5-9-14)21-18-15-10-6-7-11-16(15)23(12-25)19(18)26/h3-11,25H,12H2,1-2H3/b21-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=146.252 kcal/mol

Physical Properties
Molecular Weight: 362.389 g/mol	logS: -3.98889	SlogP: 1.8972	Reactive groups: 0

Topological Properties
Globularity: 0.155115	Sterimol/B1: 2.41378	Sterimol/B2: 2.90993	Sterimol/B3: 5.46771
Sterimol/B4: 7.47591	Sterimol/L: 16.5555

Surface and Volume Properties
Accessible surface: 592.858	Positive charged surface: 349.829	Negative charged surface: 243.028	Volume: 340.25
Hydrophobic surface: 442.696	Hydrophilic surface: 150.162

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.