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MMsINC code: MMs03066054

Type: Ionized
Formula: C₂₅H₂₇N₂O+

SMILES:

O(c1ccccc1-c1[nH]c2c(cccc2C)c1CCCC[NH3+])c1ccccc1

InChI:

InChI=1/C25H26N2O/c1-18-10-9-15-20-21(13-7-8-17-26)25(27-24(18)20)22-14-5-6-16-23(22)28-19-11-3-2-4-12-19/h2-6,9-12,14-16,27H,7-8,13,17,26H2,1H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4004 kcal/mol

Physical Properties
Molecular Weight: 371.504 g/mol	logS: -6.11868	SlogP: 5.50019	Reactive groups: 0

Topological Properties
Globularity: 0.334817	Sterimol/B1: 4.69597	Sterimol/B2: 4.8727	Sterimol/B3: 6.00142
Sterimol/B4: 8.76042	Sterimol/L: 14.6513

Surface and Volume Properties
Accessible surface: 688.022	Positive charged surface: 457.991	Negative charged surface: 225.323	Volume: 393.125
Hydrophobic surface: 593.809	Hydrophilic surface: 94.213

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Parent related molecule:

MMs03066053
PUBCHEM-ZINC03739831