MMsINC Database Search


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MMsINC code: MMs02767926

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

Oc1cc(\N=C\c2cc(n(c2C)-c2cc(C)c(cc2)C)C)ccc1

InChI:

InChI=1/C21H22N2O/c1-14-8-9-20(10-15(14)2)23-16(3)11-18(17(23)4)13-22-19-6-5-7-21(24)12-19/h5-13,24H,1-4H3/b22-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.4746 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.68338	SlogP: 5.16718	Reactive groups: 0

Topological Properties
Globularity: 0.0654728	Sterimol/B1: 2.57187	Sterimol/B2: 3.33008	Sterimol/B3: 4.60479
Sterimol/B4: 7.46862	Sterimol/L: 17.998

Surface and Volume Properties
Accessible surface: 608.91	Positive charged surface: 372.623	Negative charged surface: 236.286	Volume: 335.375
Hydrophobic surface: 536.002	Hydrophilic surface: 72.908

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

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Ions/Tautomers related molecules: no related molecules available.