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MMsINC code: MMs01155892

Type: Ionized
Formula: C₂₃H₃₄N₂O+2

SMILES:

O(Cc1ccccc1)c1ccc(cc1)C[NH2+]CCC[NH+]1CCCCC1C

InChI:

InChI=1/C23H32N2O/c1-20-8-5-6-16-25(20)17-7-15-24-18-21-11-13-23(14-12-21)26-19-22-9-3-2-4-10-22/h2-4,9-14,20,24H,5-8,15-19H2,1H3/p+2/t20-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4278 kcal/mol

Physical Properties
Molecular Weight: 354.538 g/mol	logS: -4.0759	SlogP: 2.7092	Reactive groups: 0

Topological Properties
Globularity: 0.0290341	Sterimol/B1: 2.41287	Sterimol/B2: 3.10324	Sterimol/B3: 5.35645
Sterimol/B4: 6.51318	Sterimol/L: 22.8328

Surface and Volume Properties
Accessible surface: 724.202	Positive charged surface: 530.912	Negative charged surface: 193.29	Volume: 397
Hydrophobic surface: 655.258	Hydrophilic surface: 68.944

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 1	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:

MMs01155891
COMGENEX-ZINC04732399