MMsINC Database Search


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MMsINC code: MMs01965730

Type: Neutral
Formula: C₁₈H₂₂N₄O₄

SMILES:

O=C1N(C)C(=O)N(C)C(=C1)CNC(=O)CNC(=O)Cc1cc(ccc1)C

InChI:

InChI=1/C18H22N4O4/c1-12-5-4-6-13(7-12)8-15(23)20-11-16(24)19-10-14-9-17(25)22(3)18(26)21(14)2/h4-7,9H,8,10-11H2,1-3H3,(H,19,24)(H,20,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.0281 kcal/mol

Physical Properties
Molecular Weight: 358.398 g/mol	logS: -3.1483	SlogP: 0.17759	Reactive groups: 0

Topological Properties
Globularity: 0.0523947	Sterimol/B1: 2.30005	Sterimol/B2: 3.21565	Sterimol/B3: 5.06973
Sterimol/B4: 6.31802	Sterimol/L: 20.0633

Surface and Volume Properties
Accessible surface: 645.195	Positive charged surface: 439.228	Negative charged surface: 205.966	Volume: 338.75
Hydrophobic surface: 472.881	Hydrophilic surface: 172.314

Pharmacophoric Properties
Hydrogen bond donors: 2	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.