MMsINC Database Search


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MMsINC code: MMs02236781

Type: Neutral
Formula: C₂₀H₂₀N₂O₂

SMILES:

O(C)c1cc2c3c(n(c2cc1)CCO)c(c1c(cncc1)c3C)C

InChI:

InChI=1/C20H20N2O2/c1-12-17-11-21-7-6-15(17)13(2)20-19(12)16-10-14(24-3)4-5-18(16)22(20)8-9-23/h4-7,10-11,23H,8-9H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.604 kcal/mol

Physical Properties
Molecular Weight: 320.392 g/mol	logS: -4.51744	SlogP: 4.22684	Reactive groups: 0

Topological Properties
Globularity: 0.0355817	Sterimol/B1: 2.24083	Sterimol/B2: 3.37077	Sterimol/B3: 4.77518
Sterimol/B4: 7.35733	Sterimol/L: 15.9168

Surface and Volume Properties
Accessible surface: 543.362	Positive charged surface: 366.522	Negative charged surface: 155.171	Volume: 313.25
Hydrophobic surface: 464.674	Hydrophilic surface: 78.688

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.