MMsINC Database Search


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MMsINC code: MMs00254886

Type: Neutral
Formula: C₁₉H₂₁NO

SMILES:

O=C1Nc2c(cc(C)c(c2)C)C(C1)c1cc(ccc1C)C

InChI:

InChI=1/C19H21NO/c1-11-5-6-12(2)15(7-11)16-10-19(21)20-18-9-14(4)13(3)8-17(16)18/h5-9,16H,10H2,1-4H3,(H,20,21)/t16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.0266 kcal/mol

Physical Properties
Molecular Weight: 279.383 g/mol	logS: -5.1909	SlogP: 4.39438	Reactive groups: 0

Topological Properties
Globularity: 0.274086	Sterimol/B1: 2.17566	Sterimol/B2: 2.368	Sterimol/B3: 6.4724
Sterimol/B4: 7.60268	Sterimol/L: 12.6615

Surface and Volume Properties
Accessible surface: 521.613	Positive charged surface: 311.031	Negative charged surface: 210.581	Volume: 289.125
Hydrophobic surface: 462.104	Hydrophilic surface: 59.509

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.