MMsINC Database Search


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MMsINC code: MMs02580520

Type: Neutral
Formula: C₂₂H₂₄N₂O

SMILES:

O=C(Nc1cc(cc(c1)C)C)Cn1c2CCCCc2c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.1135 kcal/mol

Physical Properties
Molecular Weight: 332.447 g/mol	logS: -5.60187	SlogP: 5.04198	Reactive groups: 0

Topological Properties
Globularity: 0.111638	Sterimol/B1: 3.62213	Sterimol/B2: 4.85742	Sterimol/B3: 5.19605
Sterimol/B4: 6.49659	Sterimol/L: 15.724

Surface and Volume Properties
Accessible surface: 614.496	Positive charged surface: 409.962	Negative charged surface: 198.999	Volume: 347.625
Hydrophobic surface: 578.03	Hydrophilic surface: 36.466

Pharmacophoric Properties
Hydrogen bond donors: 1	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.