MMsINC Database Search


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MMsINC code: MMs00996217

Type: Neutral
Formula: C₂₂H₂₅NO

SMILES:

O=C(NC(c1ccccc1)c1ccccc1)CC1C2CC(C1)CC2

InChI:

InChI=1/C22H25NO/c24-21(15-20-14-16-11-12-19(20)13-16)23-22(17-7-3-1-4-8-17)18-9-5-2-6-10-18/h1-10,16,19-20,22H,11-15H2,(H,23,24)/t16-,19+,20+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.4898 kcal/mol

Physical Properties
Molecular Weight: 319.448 g/mol	logS: -6.39528	SlogP: 4.814	Reactive groups: 0

Topological Properties
Globularity: 0.127613	Sterimol/B1: 2.097	Sterimol/B2: 3.65514	Sterimol/B3: 4.14003
Sterimol/B4: 8.79996	Sterimol/L: 15.4722

Surface and Volume Properties
Accessible surface: 597.689	Positive charged surface: 386.255	Negative charged surface: 211.434	Volume: 338.125
Hydrophobic surface: 572.69	Hydrophilic surface: 24.999

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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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Ions/Tautomers related molecules: no related molecules available.