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MMsINC code: MMs03703205

Type: Ionized
Formula: C₁₉H₂₇N₃O+2

SMILES:

O(CC[NH+](C)C)c1cc2c(cc1)C([NH2+]CC2)c1ncccc1C

InChI:

InChI=1/C19H25N3O/c1-14-5-4-9-20-18(14)19-17-7-6-16(23-12-11-22(2)3)13-15(17)8-10-21-19/h4-7,9,13,19,21H,8,10-12H2,1-3H3/p+2/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4911 kcal/mol

Physical Properties
Molecular Weight: 313.445 g/mol	logS: -2.03189	SlogP: 0.21769	Reactive groups: 0

Topological Properties
Globularity: 0.0888113	Sterimol/B1: 2.02722	Sterimol/B2: 2.88116	Sterimol/B3: 6.68845
Sterimol/B4: 7.30511	Sterimol/L: 16.1122

Surface and Volume Properties
Accessible surface: 608.987	Positive charged surface: 498.339	Negative charged surface: 110.648	Volume: 335.875
Hydrophobic surface: 515.664	Hydrophilic surface: 93.323

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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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Parent related molecule:

MMs03703204
PUBCHEM-ZINC06391755