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MMsINC code: MMs00015576

Type: Ionized
Formula: C₂₅H₂₇N₂O+

SMILES:

OC(C[NH+](CC)CC)c1cc(nc2c1cccc2)-c1cc2c(cc1)cccc2

InChI:

InChI=1/C25H26N2O/c1-3-27(4-2)17-25(28)22-16-24(26-23-12-8-7-11-21(22)23)20-14-13-18-9-5-6-10-19(18)15-20/h5-16,25,28H,3-4,17H2,1-2H3/p+1/t25-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7978 kcal/mol

Physical Properties
Molecular Weight: 371.504 g/mol	logS: -6.54542	SlogP: 4.1086	Reactive groups: 0

Topological Properties
Globularity: 0.0343843	Sterimol/B1: 2.74796	Sterimol/B2: 4.16372	Sterimol/B3: 5.71131
Sterimol/B4: 7.83062	Sterimol/L: 18.5699

Surface and Volume Properties
Accessible surface: 679.746	Positive charged surface: 421.248	Negative charged surface: 238.859	Volume: 394
Hydrophobic surface: 572.463	Hydrophilic surface: 107.283

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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:

MMs00015575
ACROSORGANICS-ZINC03860822