MMsINC Database Search


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MMsINC code: MMs00933728

Type: Neutral
Formula: C₂₁H₂₄N₄O₃

SMILES:

O=C1N(CCC(C)C)C(=O)N(c2ncccc12)CC(=O)Nc1ccc(cc1)C

InChI:

InChI=1/C21H24N4O3/c1-14(2)10-12-24-20(27)17-5-4-11-22-19(17)25(21(24)28)13-18(26)23-16-8-6-15(3)7-9-16/h4-9,11,14H,10,12-13H2,1-3H3,(H,23,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3664 kcal/mol

Physical Properties
Molecular Weight: 380.448 g/mol	logS: -4.80881	SlogP: 3.45702	Reactive groups: 0

Topological Properties
Globularity: 0.0789127	Sterimol/B1: 2.45019	Sterimol/B2: 2.52258	Sterimol/B3: 5.24106
Sterimol/B4: 9.36601	Sterimol/L: 18.2113

Surface and Volume Properties
Accessible surface: 670.664	Positive charged surface: 448.423	Negative charged surface: 222.241	Volume: 368.875
Hydrophobic surface: 527.145	Hydrophilic surface: 143.519

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.