MMsINC Database Search


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MMsINC code: MMs01883934

Type: Neutral
Formula: C₂₀H₂₂N₂O₂

SMILES:

O=C1N(C(=O)CC1NC(C)c1ccccc1)c1ccc(cc1)CC

InChI:

InChI=1/C20H22N2O2/c1-3-15-9-11-17(12-10-15)22-19(23)13-18(20(22)24)21-14(2)16-7-5-4-6-8-16/h4-12,14,18,21H,3,13H2,1-2H3/t14-,18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2677 kcal/mol

Physical Properties
Molecular Weight: 322.408 g/mol	logS: -4.75024	SlogP: 3.32717	Reactive groups: 0

Topological Properties
Globularity: 0.0660646	Sterimol/B1: 3.17727	Sterimol/B2: 4.04404	Sterimol/B3: 5.19222
Sterimol/B4: 5.23924	Sterimol/L: 18.3762

Surface and Volume Properties
Accessible surface: 614.635	Positive charged surface: 360.429	Negative charged surface: 254.205	Volume: 329.75
Hydrophobic surface: 491.38	Hydrophilic surface: 123.255

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.