MMsINC Database Search


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MMsINC code: MMs00781982

Type: Neutral
Formula: C₁₈H₂₆N₄O₃

SMILES:

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

InChI:

InChI=1/C18H26N4O3/c1-5-8-19-15-13-14(6-7-16(15)22(24)25)20-9-11-21(12-10-20)17(23)18(2,3)4/h5-7,13,19H,1,8-12H2,2-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=202.953 kcal/mol

Physical Properties
Molecular Weight: 346.431 g/mol	logS: -3.2233	SlogP: 2.8874	Reactive groups: 0

Topological Properties
Globularity: 0.0601274	Sterimol/B1: 3.18287	Sterimol/B2: 4.51147	Sterimol/B3: 5.31435
Sterimol/B4: 5.87605	Sterimol/L: 16.0888

Surface and Volume Properties
Accessible surface: 604.152	Positive charged surface: 372.481	Negative charged surface: 231.671	Volume: 337.875
Hydrophobic surface: 381.854	Hydrophilic surface: 222.298

Pharmacophoric Properties
Hydrogen bond donors: 1	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.