MMsINC Database Search


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MMsINC code: MMs01631712

Type: Neutral
Formula: C₂₁H₂₄N₄O₄

SMILES:

O=C1NC(=O)N(CCC)C(N)=C1N(C(=O)c1cc2c(cc1)cccc2)CCOC

InChI:

InChI=1/C21H24N4O4/c1-3-10-25-18(22)17(19(26)23-21(25)28)24(11-12-29-2)20(27)16-9-8-14-6-4-5-7-15(14)13-16/h4-9,13H,3,10-12,22H2,1-2H3,(H,23,26,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.988 kcal/mol

Physical Properties
Molecular Weight: 396.447 g/mol	logS: -4.80271	SlogP: 2.018	Reactive groups: 0

Topological Properties
Globularity: 0.132961	Sterimol/B1: 3.18878	Sterimol/B2: 4.04049	Sterimol/B3: 5.09422
Sterimol/B4: 10.0181	Sterimol/L: 15.3433

Surface and Volume Properties
Accessible surface: 633.744	Positive charged surface: 425.404	Negative charged surface: 197.765	Volume: 370.625
Hydrophobic surface: 470.961	Hydrophilic surface: 162.783

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.