MMsINC Database Search


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MMsINC code: MMs02327176

Type: Ionized
Formula: C₂₅H₂₈NO+

SMILES:

OC(C1CC[NH+](CC1)Cc1ccccc1)(c1ccccc1)c1ccccc1

InChI:

InChI=1/C25H27NO/c27-25(22-12-6-2-7-13-22,23-14-8-3-9-15-23)24-16-18-26(19-17-24)20-21-10-4-1-5-11-21/h1-15,24,27H,16-20H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.0414 kcal/mol

Physical Properties
Molecular Weight: 358.505 g/mol	logS: -5.19391	SlogP: 3.9955	Reactive groups: 0

Topological Properties
Globularity: 0.110711	Sterimol/B1: 3.20873	Sterimol/B2: 4.75301	Sterimol/B3: 5.67907
Sterimol/B4: 5.71757	Sterimol/L: 16.8522

Surface and Volume Properties
Accessible surface: 647.719	Positive charged surface: 419.971	Negative charged surface: 227.748	Volume: 386.75
Hydrophobic surface: 609.494	Hydrophilic surface: 38.225

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

MMs02327175
NCID-ZINC01696409