MMsINC Database Search


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MMsINC code: MMs01635053

Type: Tautomer
Formula: C₂₁H₂₈N₄O₃

SMILES:

O=C1N(CC(O)c2ccccc2)C(=O)N(c2ncn(c12)CC(C)C)CC(C)C

InChI:

InChI=1/C21H28N4O3/c1-14(2)10-23-13-22-19-18(23)20(27)25(21(28)24(19)11-15(3)4)12-17(26)16-8-6-5-7-9-16/h5-9,13-15,17,26H,10-12H2,1-4H3/t17-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=24.9578 kcal/mol

Physical Properties
Molecular Weight: 384.48 g/mol	logS: -3.71519	SlogP: 3.6728	Reactive groups: 0

Topological Properties
Globularity: 0.0646693	Sterimol/B1: 2.49784	Sterimol/B2: 3.87139	Sterimol/B3: 4.27911
Sterimol/B4: 10.1949	Sterimol/L: 15.7973

Surface and Volume Properties
Accessible surface: 653.838	Positive charged surface: 444.218	Negative charged surface: 209.621	Volume: 379.75
Hydrophobic surface: 496.932	Hydrophilic surface: 156.906

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs01635052
ENAMINE-ZINC05696286