MMsINC Database Search


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MMsINC code: MMs02507279

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

OC(=O)CNc1c2c(nc3c1cccc3)c(ccc2)C(=O)NCCN(C)C

InChI:

InChI=1/C20H22N4O3/c1-24(2)11-10-21-20(27)15-8-5-7-14-18(22-12-17(25)26)13-6-3-4-9-16(13)23-19(14)15/h3-9H,10-12H2,1-2H3,(H,21,27)(H,22,23)(H,25,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=158.42 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -3.65642	SlogP: 2.1759	Reactive groups: 0

Topological Properties
Globularity: 0.0208236	Sterimol/B1: 2.40548	Sterimol/B2: 3.72608	Sterimol/B3: 5.41611
Sterimol/B4: 6.38826	Sterimol/L: 19.0986

Surface and Volume Properties
Accessible surface: 650.3	Positive charged surface: 448.294	Negative charged surface: 191.612	Volume: 351.625
Hydrophobic surface: 469.986	Hydrophilic surface: 180.314

Pharmacophoric Properties
Hydrogen bond donors: 4	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.