MMsINC Database Search


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MMsINC code: MMs03156119

Type: Neutral
Formula: C₁₇H₂₁N₃O₄

SMILES:

O=C1N(C(=O)CC1C)c1cc([N+](=O)[O-])c(N2CCCCCC2)cc1

InChI:

InChI=1/C17H21N3O4/c1-12-10-16(21)19(17(12)22)13-6-7-14(15(11-13)20(23)24)18-8-4-2-3-5-9-18/h6-7,11-12H,2-5,8-10H2,1H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=141.685 kcal/mol

Physical Properties
Molecular Weight: 331.372 g/mol	logS: -3.6563	SlogP: 2.8746	Reactive groups: 0

Topological Properties
Globularity: 0.0719484	Sterimol/B1: 2.34317	Sterimol/B2: 3.70032	Sterimol/B3: 3.70953
Sterimol/B4: 6.32856	Sterimol/L: 16.3869

Surface and Volume Properties
Accessible surface: 549.147	Positive charged surface: 343.721	Negative charged surface: 205.426	Volume: 305
Hydrophobic surface: 391.025	Hydrophilic surface: 158.122

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.