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MMsINC code: MMs00819486

Type: Neutral
Formula: C₁₈H₂₁N₃O₃

SMILES:

Oc1ccc(cc1[N+](=O)[O-])CN1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C18H21N3O3/c22-18-7-6-16(12-17(18)21(23)24)14-20-10-8-19(9-11-20)13-15-4-2-1-3-5-15/h1-7,12,22H,8-11,13-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.164 kcal/mol

Physical Properties
Molecular Weight: 327.384 g/mol	logS: -3.49924	SlogP: 3.151	Reactive groups: 0

Topological Properties
Globularity: 0.0871345	Sterimol/B1: 2.65675	Sterimol/B2: 3.47563	Sterimol/B3: 4.17228
Sterimol/B4: 7.07122	Sterimol/L: 16.4941

Surface and Volume Properties
Accessible surface: 582.891	Positive charged surface: 367.424	Negative charged surface: 215.466	Volume: 315.125
Hydrophobic surface: 450.054	Hydrophilic surface: 132.837

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

MMs00819487
CHEMBRIDGE-ZINC04985358