MMsINC Database Search


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MMsINC code: MMs03161035

Type: Neutral
Formula: C₁₇H₂₆N₄O₃

SMILES:

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

InChI:

InChI=1/C17H26N4O3/c1-5-18-14-12-13(6-7-15(14)21(23)24)19-8-10-20(11-9-19)16(22)17(2,3)4/h6-7,12,18H,5,8-11H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=196.864 kcal/mol

Physical Properties
Molecular Weight: 334.42 g/mol	logS: -3.05428	SlogP: 2.7213	Reactive groups: 0

Topological Properties
Globularity: 0.0667217	Sterimol/B1: 2.49957	Sterimol/B2: 3.80208	Sterimol/B3: 4.04058
Sterimol/B4: 8.08026	Sterimol/L: 16.1393

Surface and Volume Properties
Accessible surface: 587.119	Positive charged surface: 378.786	Negative charged surface: 208.334	Volume: 325
Hydrophobic surface: 393.233	Hydrophilic surface: 193.886

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.