MMsINC Database Search


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MMsINC code: MMs01002483

Type: Neutral
Formula: C₂₀H₂₂N₂O

SMILES:

O=C(NC(C)c1ccccc1)c1cc2c(n(C)c(C)c2C)cc1

InChI:

InChI=1/C20H22N2O/c1-13-15(3)22(4)19-11-10-17(12-18(13)19)20(23)21-14(2)16-8-6-5-7-9-16/h5-12,14H,1-4H3,(H,21,23)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5465 kcal/mol

Physical Properties
Molecular Weight: 306.409 g/mol	logS: -4.28389	SlogP: 4.74084	Reactive groups: 0

Topological Properties
Globularity: 0.0382631	Sterimol/B1: 2.18777	Sterimol/B2: 2.97014	Sterimol/B3: 4.3549
Sterimol/B4: 7.16192	Sterimol/L: 17.1427

Surface and Volume Properties
Accessible surface: 586.756	Positive charged surface: 355.252	Negative charged surface: 225.699	Volume: 322.25
Hydrophobic surface: 527.43	Hydrophilic surface: 59.326

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.