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MMsINC code: MMs02378410

Type: Neutral
Formula: C₁₄H₂₁N₃O₂

SMILES:

O=[N+]([O-])c1cc2NC(CCc2cc1C)CNC(C)C

InChI:

InChI=1/C14H21N3O2/c1-9(2)15-8-12-5-4-11-6-10(3)14(17(18)19)7-13(11)16-12/h6-7,9,12,15-16H,4-5,8H2,1-3H3/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3957 kcal/mol

Physical Properties
Molecular Weight: 263.341 g/mol	logS: -2.93904	SlogP: 2.62789	Reactive groups: 0

Topological Properties
Globularity: 0.0525104	Sterimol/B1: 3.51589	Sterimol/B2: 3.56764	Sterimol/B3: 4.96252
Sterimol/B4: 5.16243	Sterimol/L: 15.1239

Surface and Volume Properties
Accessible surface: 511.138	Positive charged surface: 324.927	Negative charged surface: 186.21	Volume: 264.875
Hydrophobic surface: 378.751	Hydrophilic surface: 132.387

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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

MMs02378411
NCID-ZINC02029995