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MMsINC code: MMs03366529

Type: Ionized
Formula: C₂₂H₂₈N₃O+

SMILES:

O(C)c1ccc(cc1)C[NH+]1CCC(CC1)c1[nH]c2cc(C)c(cc2n1)C

InChI:

InChI=1/C22H27N3O/c1-15-12-20-21(13-16(15)2)24-22(23-20)18-8-10-25(11-9-18)14-17-4-6-19(26-3)7-5-17/h4-7,12-13,18H,8-11,14H2,1-3H3,(H,23,24)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.3899 kcal/mol

Physical Properties
Molecular Weight: 350.486 g/mol	logS: -4.73799	SlogP: 3.41724	Reactive groups: 0

Topological Properties
Globularity: 0.0518644	Sterimol/B1: 2.63789	Sterimol/B2: 3.03919	Sterimol/B3: 4.15749
Sterimol/B4: 7.04372	Sterimol/L: 20.3542

Surface and Volume Properties
Accessible surface: 665.58	Positive charged surface: 481.087	Negative charged surface: 184.493	Volume: 368.75
Hydrophobic surface: 597.7	Hydrophilic surface: 67.88

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Parent related molecule:

MMs03366528
PUBCHEM-ZINC05737126