MMsINC Database Search


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MMsINC code: MMs00971540

Type: Neutral
Formula: C₂₀H₂₂N₄O₃

SMILES:

O=C1N(c2c(-c3n(C)c(cc13)C(=O)N1CCC(CC1)C(=O)N)cccc2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=102.086 kcal/mol

Physical Properties
Molecular Weight: 366.421 g/mol	logS: -3.11627	SlogP: 1.9788	Reactive groups: 0

Topological Properties
Globularity: 0.0610003	Sterimol/B1: 2.13143	Sterimol/B2: 3.30085	Sterimol/B3: 4.08594
Sterimol/B4: 7.86365	Sterimol/L: 16.8483

Surface and Volume Properties
Accessible surface: 591.017	Positive charged surface: 408.335	Negative charged surface: 182.682	Volume: 341
Hydrophobic surface: 416.606	Hydrophilic surface: 174.411

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.