MMsINC Database Search


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MMsINC code: MMs03449622

Type: Neutral
Formula: C₂₂H₂₀N₂O

SMILES:

Oc1c2ncccc2c(cc1)\C=C\C1N(c2c(cc(cc2)C)C=C1)C

InChI:

InChI=1/C22H20N2O/c1-15-5-11-20-17(14-15)7-10-18(24(20)2)9-6-16-8-12-21(25)22-19(16)4-3-13-23-22/h3-14,18,25H,1-2H3/b9-6+/t18-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=149.04 kcal/mol

Physical Properties
Molecular Weight: 328.415 g/mol	logS: -4.91474	SlogP: 4.79382	Reactive groups: 0

Topological Properties
Globularity: 0.0783349	Sterimol/B1: 2.71815	Sterimol/B2: 4.12521	Sterimol/B3: 4.26838
Sterimol/B4: 7.77117	Sterimol/L: 16.6571

Surface and Volume Properties
Accessible surface: 599.636	Positive charged surface: 390.753	Negative charged surface: 204.005	Volume: 333.75
Hydrophobic surface: 518.818	Hydrophilic surface: 80.818

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.