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MMsINC code: MMs01653825

Type: Neutral
Formula: C₂₀H₃₄N₂O₃+2

SMILES:

O1CCCC1COCC(O)C[NH2+]C1CC[NH+](CC1)Cc1ccccc1

InChI:

InChI=1/C20H32N2O3/c23-19(15-24-16-20-7-4-12-25-20)13-21-18-8-10-22(11-9-18)14-17-5-2-1-3-6-17/h1-3,5-6,18-21,23H,4,7-16H2/p+2/t19-,20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2537 kcal/mol

Physical Properties
Molecular Weight: 350.503 g/mol	logS: -2.16199	SlogP: -0.3798	Reactive groups: 0

Topological Properties
Globularity: 0.0360875	Sterimol/B1: 2.36126	Sterimol/B2: 3.55364	Sterimol/B3: 4.11403
Sterimol/B4: 6.76258	Sterimol/L: 21.6182

Surface and Volume Properties
Accessible surface: 687.586	Positive charged surface: 548.742	Negative charged surface: 138.844	Volume: 373
Hydrophobic surface: 600.74	Hydrophilic surface: 86.846

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 2
Chiral centers: 2

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

MMs01653826
ENAMINE-ZINC06083780