MMsINC Database Search


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MMsINC code: MMs01633630

Type: Neutral
Formula: C₁₄H₂₀N₄O₄

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(N(CC(=O)NC(C)C)CC)cc1

InChI:

InChI=1/C14H20N4O4/c1-4-17(8-13(19)16-9(2)3)11-6-5-10(14(15)20)7-12(11)18(21)22/h5-7,9H,4,8H2,1-3H3,(H2,15,20)(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.592 kcal/mol

Physical Properties
Molecular Weight: 308.338 g/mol	logS: -3.50884	SlogP: 1.0446	Reactive groups: 0

Topological Properties
Globularity: 0.115902	Sterimol/B1: 2.2152	Sterimol/B2: 2.49768	Sterimol/B3: 6.16911
Sterimol/B4: 6.33708	Sterimol/L: 16.3019

Surface and Volume Properties
Accessible surface: 547.149	Positive charged surface: 340.282	Negative charged surface: 206.868	Volume: 286.25
Hydrophobic surface: 281.081	Hydrophilic surface: 266.068

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.