MMsINC Database Search


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MMsINC code: MMs02820357

Type: Neutral
Formula: C₂₀H₁₇NO₂

SMILES:

O(C)c1ccc(cc1)-c1c2n(C=CC=C2)c2c1ccc(OC)c2

InChI:

InChI=1/C20H17NO2/c1-22-15-8-6-14(7-9-15)20-17-11-10-16(23-2)13-19(17)21-12-4-3-5-18(20)21/h3-13H,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.1041 kcal/mol

Physical Properties
Molecular Weight: 303.361 g/mol	logS: -5.14964	SlogP: 4.823	Reactive groups: 0

Topological Properties
Globularity: 0.0514706	Sterimol/B1: 2.64252	Sterimol/B2: 3.4947	Sterimol/B3: 4.28709
Sterimol/B4: 8.51577	Sterimol/L: 16.0099

Surface and Volume Properties
Accessible surface: 561.502	Positive charged surface: 359.968	Negative charged surface: 196.592	Volume: 303.25
Hydrophobic surface: 540.501	Hydrophilic surface: 21.001

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.