MMsINC Database Search


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MMsINC code: MMs00658428

Type: Neutral
Formula: C₂₃H₂₃NO

SMILES:

O=C(NC(C)c1cc2CCCCc2cc1)c1c2c(ccc1)cccc2

InChI:

InChI=1/C23H23NO/c1-16(19-14-13-17-7-2-3-9-20(17)15-19)24-23(25)22-12-6-10-18-8-4-5-11-21(18)22/h4-6,8,10-16H,2-3,7,9H2,1H3,(H,24,25)/t16-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=83.5438 kcal/mol

Physical Properties
Molecular Weight: 329.443 g/mol	logS: -7.38024	SlogP: 5.30504	Reactive groups: 0

Topological Properties
Globularity: 0.0527166	Sterimol/B1: 2.24098	Sterimol/B2: 2.5027	Sterimol/B3: 5.75511
Sterimol/B4: 7.00259	Sterimol/L: 18.2837

Surface and Volume Properties
Accessible surface: 605.306	Positive charged surface: 366.338	Negative charged surface: 227.829	Volume: 341.5
Hydrophobic surface: 563.005	Hydrophilic surface: 42.301

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.