MMsINC Database Search


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MMsINC code: MMs03481372

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O=C1N(CCNC1Cc1ccccc1)C(Cc1ccccc1)C(OC)=O

InChI:

InChI=1/C21H24N2O3/c1-26-21(25)19(15-17-10-6-3-7-11-17)23-13-12-22-18(20(23)24)14-16-8-4-2-5-9-16/h2-11,18-19,22H,12-15H2,1H3/t18-,19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.688 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -3.63981	SlogP: 1.81374	Reactive groups: 0

Topological Properties
Globularity: 0.124838	Sterimol/B1: 1.969	Sterimol/B2: 3.66188	Sterimol/B3: 4.56906
Sterimol/B4: 11.0017	Sterimol/L: 15.7213

Surface and Volume Properties
Accessible surface: 606.441	Positive charged surface: 414.396	Negative charged surface: 192.045	Volume: 352.125
Hydrophobic surface: 560.301	Hydrophilic surface: 46.14

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.