MMsINC Database Search


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MMsINC code: MMs00324634

Type: Neutral
Formula: C₂₁H₂₄N₂O

SMILES:

OC(c1ccc(cc1)C)(c1ccccc1)c1n(C)c(nc1)C(C)C

InChI:

InChI=1/C21H24N2O/c1-15(2)20-22-14-19(23(20)4)21(24,17-8-6-5-7-9-17)18-12-10-16(3)11-13-18/h5-15,24H,1-4H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.213 kcal/mol

Physical Properties
Molecular Weight: 320.436 g/mol	logS: -4.2126	SlogP: 4.80682	Reactive groups: 0

Topological Properties
Globularity: 0.169134	Sterimol/B1: 2.55455	Sterimol/B2: 3.18344	Sterimol/B3: 4.82542
Sterimol/B4: 9.07092	Sterimol/L: 14.9664

Surface and Volume Properties
Accessible surface: 577.875	Positive charged surface: 389.734	Negative charged surface: 188.141	Volume: 336.875
Hydrophobic surface: 504.263	Hydrophilic surface: 73.612

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.