MMsINC Database Search


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MMsINC code: MMs02293141

Type: Neutral
Formula: C₂₀H₂₀N₂O

SMILES:

O=C(N1c2c(cccc2)C(C)C1c1[nH]c2c(cccc2)c1C)C

InChI:

InChI=1/C20H20N2O/c1-12-15-8-4-6-10-17(15)21-19(12)20-13(2)16-9-5-7-11-18(16)22(20)14(3)23/h4-11,13,20-21H,1-3H3/t13-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.037 kcal/mol

Physical Properties
Molecular Weight: 304.393 g/mol	logS: -4.24517	SlogP: 4.78312	Reactive groups: 0

Topological Properties
Globularity: 0.212763	Sterimol/B1: 2.29157	Sterimol/B2: 4.39981	Sterimol/B3: 4.7136
Sterimol/B4: 6.90401	Sterimol/L: 14.5436

Surface and Volume Properties
Accessible surface: 534.903	Positive charged surface: 303.456	Negative charged surface: 226.052	Volume: 310.875
Hydrophobic surface: 476.094	Hydrophilic surface: 58.809

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.