MMsINC Database Search


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MMsINC code: MMs03091953

Type: Neutral
Formula: C₂₁H₂₀N₄O₃

SMILES:

OC=1N(c2c(cccc2)C(=O)C=1C(=O)Nc1[nH]c2c(n1)cccc2)CCCC

InChI:

InChI=1/C21H20N4O3/c1-2-3-12-25-16-11-7-4-8-13(16)18(26)17(20(25)28)19(27)24-21-22-14-9-5-6-10-15(14)23-21/h4-11,28H,2-3,12H2,1H3,(H2,22,23,24,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4358 kcal/mol

Physical Properties
Molecular Weight: 376.416 g/mol	logS: -6.07356	SlogP: 3.774	Reactive groups: 1

Topological Properties
Globularity: 0.0470344	Sterimol/B1: 2.32806	Sterimol/B2: 2.93994	Sterimol/B3: 4.13757
Sterimol/B4: 9.98938	Sterimol/L: 17.7042

Surface and Volume Properties
Accessible surface: 646.944	Positive charged surface: 385.949	Negative charged surface: 260.995	Volume: 353.375
Hydrophobic surface: 463.95	Hydrophilic surface: 182.994

Pharmacophoric Properties
Hydrogen bond donors: 5	Hydrogen bond acceptors: 5	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.