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MMsINC code: MMs02344842

Type: Ionized
Formula: C₂₀H₂₆NO+

SMILES:

OC1(CC[NH+](CC1c1ccc(cc1)C)C)c1ccc(cc1)C

InChI:

InChI=1/C20H25NO/c1-15-4-8-17(9-5-15)19-14-21(3)13-12-20(19,22)18-10-6-16(2)7-11-18/h4-11,19,22H,12-14H2,1-3H3/p+1/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8065 kcal/mol

Physical Properties
Molecular Weight: 296.434 g/mol	logS: -4.03178	SlogP: 2.50474	Reactive groups: 0

Topological Properties
Globularity: 0.198975	Sterimol/B1: 2.04393	Sterimol/B2: 2.99305	Sterimol/B3: 4.54374
Sterimol/B4: 9.96734	Sterimol/L: 14.0262

Surface and Volume Properties
Accessible surface: 559.874	Positive charged surface: 410.955	Negative charged surface: 148.919	Volume: 325.25
Hydrophobic surface: 492.705	Hydrophilic surface: 67.169

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

search links for this molecule:

Parent related molecule:

MMs02344841
NCID-ZINC01719766