MMsINC Database Search


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MMsINC code: MMs01156321

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O1CC(=O)N(c2c1cccc2)Cc1cc(ccc1)C(=O)NC(C(C)C)C

InChI:

InChI=1/C21H24N2O3/c1-14(2)15(3)22-21(25)17-8-6-7-16(11-17)12-23-18-9-4-5-10-19(18)26-13-20(23)24/h4-11,14-15H,12-13H2,1-3H3,(H,22,25)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.1975 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.65219	SlogP: 3.6529	Reactive groups: 0

Topological Properties
Globularity: 0.0840967	Sterimol/B1: 3.08041	Sterimol/B2: 4.47393	Sterimol/B3: 4.66946
Sterimol/B4: 6.95305	Sterimol/L: 16.2308

Surface and Volume Properties
Accessible surface: 608.982	Positive charged surface: 385.389	Negative charged surface: 223.592	Volume: 350.625
Hydrophobic surface: 472.117	Hydrophilic surface: 136.865

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