MMsINC Database Search


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MMsINC code: MMs00729724

Type: Neutral
Formula: C₂₂H₂₈N₂O₃

SMILES:

O(C)c1cc(ccc1OC)C(=O)N1CCN(CC1)c1c(cc(cc1C)C)C

InChI:

InChI=1/C22H28N2O3/c1-15-12-16(2)21(17(3)13-15)23-8-10-24(11-9-23)22(25)18-6-7-19(26-4)20(14-18)27-5/h6-7,12-14H,8-11H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=230.508 kcal/mol

Physical Properties
Molecular Weight: 368.477 g/mol	logS: -4.19123	SlogP: 3.59146	Reactive groups: 0

Topological Properties
Globularity: 0.112843	Sterimol/B1: 2.55375	Sterimol/B2: 3.88508	Sterimol/B3: 6.15543
Sterimol/B4: 6.6491	Sterimol/L: 18.4838

Surface and Volume Properties
Accessible surface: 647.046	Positive charged surface: 472.594	Negative charged surface: 174.452	Volume: 370
Hydrophobic surface: 588.008	Hydrophilic surface: 59.038

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.