MMsINC Database Search


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MMsINC code: MMs02011302

Type: Neutral
Formula: C₂₁H₂₀N₂O₂

SMILES:

O=C(C(=O)N1c2c(CC1C)cccc2)c1c2c(n(C)c1C)cccc2

InChI:

InChI=1/C21H20N2O2/c1-13-12-15-8-4-6-10-17(15)23(13)21(25)20(24)19-14(2)22(3)18-11-7-5-9-16(18)19/h4-11,13H,12H2,1-3H3/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.774 kcal/mol

Physical Properties
Molecular Weight: 332.403 g/mol	logS: -4.58861	SlogP: 4.00639	Reactive groups: 0

Topological Properties
Globularity: 0.127962	Sterimol/B1: 2.11168	Sterimol/B2: 3.34836	Sterimol/B3: 4.86579
Sterimol/B4: 8.22585	Sterimol/L: 15.1396

Surface and Volume Properties
Accessible surface: 556.192	Positive charged surface: 333.645	Negative charged surface: 220.305	Volume: 330.625
Hydrophobic surface: 488.231	Hydrophilic surface: 67.961

Pharmacophoric Properties
Hydrogen bond donors: 0	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.