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CHEMDIV-ZINC04569200

MMsINC code: MMs00937947

Type: Ionized
Formula: C₂₅H₃₃N₂O+

SMILES:

O=C(NC1CCCC1)C([NH+]1CCC(CC1)Cc1ccccc1)c1ccccc1

InChI:

InChI=1/C25H32N2O/c28-25(26-23-13-7-8-14-23)24(22-11-5-2-6-12-22)27-17-15-21(16-18-27)19-20-9-3-1-4-10-20/h1-6,9-12,21,23-24H,7-8,13-19H2,(H,26,28)/p+1/t24-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.6756 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 377.552 g/mol	logS: -5.13196	SlogP: 3.41957	Reactive groups: 0

Topological Properties
Globularity: 0.0751982	Sterimol/B1: 3.25452	Sterimol/B2: 3.6274	Sterimol/B3: 4.23431
Sterimol/B4: 8.43268	Sterimol/L: 18.0573

Surface and Volume Properties
Accessible surface: 690.536	Positive charged surface: 485.611	Negative charged surface: 204.924	Volume: 409.5
Hydrophobic surface: 655.196	Hydrophilic surface: 35.34

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:

MMs00937946
CHEMDIV-ZINC04569200