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NCID-ZINC01704883

MMsINC code: MMs02333555

Type: Ionized
Formula: C₂₄H₂₇N₂O+

SMILES:

O(Cc1ccccc1)c1cc(CC2[NH+](CCc3c2cccc3)C)c(N)cc1

InChI:

InChI=1/C24H26N2O/c1-26-14-13-19-9-5-6-10-22(19)24(26)16-20-15-21(11-12-23(20)25)27-17-18-7-3-2-4-8-18/h2-12,15,24H,13-14,16-17,25H2,1H3/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.6821 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 359.493 g/mol	logS: -4.78434	SlogP: 3.56424	Reactive groups: 0

Topological Properties
Globularity: 0.091279	Sterimol/B1: 2.06827	Sterimol/B2: 5.0684	Sterimol/B3: 5.77829
Sterimol/B4: 6.30666	Sterimol/L: 18.0809

Surface and Volume Properties
Accessible surface: 662.501	Positive charged surface: 438.736	Negative charged surface: 223.765	Volume: 380.75
Hydrophobic surface: 585.557	Hydrophilic surface: 76.944

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

MMs02333554
NCID-ZINC01704883