MMsINC Database Search


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MMsINC code: MMs03193961

Type: Neutral
Formula: C₁₉H₂₈N₄O₃

SMILES:

O=C(N1CCN(CC1)c1cc(N2CCCCC2)c([N+](=O)[O-])cc1)CCC

InChI:

InChI=1/C19H28N4O3/c1-2-6-19(24)22-13-11-20(12-14-22)16-7-8-17(23(25)26)18(15-16)21-9-4-3-5-10-21/h7-8,15H,2-6,9-14H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=190.443 kcal/mol

Physical Properties
Molecular Weight: 360.458 g/mol	logS: -3.72385	SlogP: 3.0338	Reactive groups: 0

Topological Properties
Globularity: 0.0630046	Sterimol/B1: 2.6054	Sterimol/B2: 2.74775	Sterimol/B3: 4.8314
Sterimol/B4: 7.57058	Sterimol/L: 17.4996

Surface and Volume Properties
Accessible surface: 626.752	Positive charged surface: 456.197	Negative charged surface: 170.555	Volume: 352.5
Hydrophobic surface: 485.186	Hydrophilic surface: 141.566

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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.