MMsINC Database Search


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MMsINC code: MMs00202046

Type: Neutral
Formula: C₂₁H₂₄N₂O₃

SMILES:

O(Cc1ccccc1)C(=O)N1CCCC1C(=O)Nc1cccc(C)c1C

InChI:

InChI=1/C21H24N2O3/c1-15-8-6-11-18(16(15)2)22-20(24)19-12-7-13-23(19)21(25)26-14-17-9-4-3-5-10-17/h3-6,8-11,19H,7,12-14H2,1-2H3,(H,22,24)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.5407 kcal/mol

Physical Properties
Molecular Weight: 352.434 g/mol	logS: -4.68504	SlogP: 4.30954	Reactive groups: 0

Topological Properties
Globularity: 0.0831332	Sterimol/B1: 2.50852	Sterimol/B2: 3.19635	Sterimol/B3: 5.2444
Sterimol/B4: 7.59391	Sterimol/L: 19.0853

Surface and Volume Properties
Accessible surface: 657.941	Positive charged surface: 419.2	Negative charged surface: 238.741	Volume: 352.75
Hydrophobic surface: 604.249	Hydrophilic surface: 53.692

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.