MMsINC Database Search


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MMsINC code: MMs00984366

Type: Neutral
Formula: C₂₁H₂₂N₂O

SMILES:

O=C(Nc1cc(ccc1)CC)C(n1cccc1)Cc1ccccc1

InChI:

InChI=1/C21H22N2O/c1-2-17-11-8-12-19(15-17)22-21(24)20(23-13-6-7-14-23)16-18-9-4-3-5-10-18/h3-15,20H,2,16H2,1H3,(H,22,24)/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.0698 kcal/mol

Physical Properties
Molecular Weight: 318.42 g/mol	logS: -4.53705	SlogP: 4.56844	Reactive groups: 0

Topological Properties
Globularity: 0.055404	Sterimol/B1: 2.82336	Sterimol/B2: 3.8648	Sterimol/B3: 4.19921
Sterimol/B4: 6.45075	Sterimol/L: 17.1685

Surface and Volume Properties
Accessible surface: 599.763	Positive charged surface: 363.348	Negative charged surface: 236.414	Volume: 334.625
Hydrophobic surface: 536.01	Hydrophilic surface: 63.753

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.