MMsINC Database Search


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MMsINC code: MMs01122324

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(N(Cc1ccccc1)Cc1n(ccc1)Cc1ccc(cc1)C)C

InChI:

InChI=1/C22H24N2O/c1-18-10-12-21(13-11-18)15-23-14-6-9-22(23)17-24(19(2)25)16-20-7-4-3-5-8-20/h3-14H,15-17H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.6371 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -3.93225	SlogP: 5.19272	Reactive groups: 0

Topological Properties
Globularity: 0.117151	Sterimol/B1: 2.57606	Sterimol/B2: 3.91483	Sterimol/B3: 4.23222
Sterimol/B4: 8.67774	Sterimol/L: 14.926

Surface and Volume Properties
Accessible surface: 607.236	Positive charged surface: 353.052	Negative charged surface: 254.184	Volume: 354
Hydrophobic surface: 551.911	Hydrophilic surface: 55.325

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

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.