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MMsINC code: MMs00107635

Type: Ionized
Formula: C₂₀H₂₁N₂O+

SMILES:

O(c1cc2c3CCCC4[NH2+]CCn(c34)c2cc1)c1ccccc1

InChI:

InChI=1/C20H20N2O/c1-2-5-14(6-3-1)23-15-9-10-19-17(13-15)16-7-4-8-18-20(16)22(19)12-11-21-18/h1-3,5-6,9-10,13,18,21H,4,7-8,11-12H2/p+1/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.6689 kcal/mol

Physical Properties
Molecular Weight: 305.401 g/mol	logS: -3.95678	SlogP: 3.74987	Reactive groups: 0

Topological Properties
Globularity: 0.0695798	Sterimol/B1: 3.35953	Sterimol/B2: 4.36589	Sterimol/B3: 4.56079
Sterimol/B4: 6.23529	Sterimol/L: 14.9287

Surface and Volume Properties
Accessible surface: 555.823	Positive charged surface: 396.159	Negative charged surface: 154.372	Volume: 311
Hydrophobic surface: 508.717	Hydrophilic surface: 47.106

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	Acid groups: 0	Basic groups: 1
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:

MMs00107634
ASINEX-ZINC00282318