MMsINC Database Search


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MMsINC code: MMs00026818

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

O(CC=C)C1CC2N(CC1)C(=O)C(NC2=O)Cc1ccccc1

InChI:

InChI=1/C18H22N2O3/c1-2-10-23-14-8-9-20-16(12-14)17(21)19-15(18(20)22)11-13-6-4-3-5-7-13/h2-7,14-16H,1,8-12H2,(H,19,21)/t14-,15-,16+/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.435 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -2.99915	SlogP: 1.28967	Reactive groups: 0

Topological Properties
Globularity: 0.0891715	Sterimol/B1: 2.18022	Sterimol/B2: 2.52178	Sterimol/B3: 5.20453
Sterimol/B4: 6.7887	Sterimol/L: 16.6106

Surface and Volume Properties
Accessible surface: 562.079	Positive charged surface: 352.612	Negative charged surface: 209.468	Volume: 308.625
Hydrophobic surface: 415.956	Hydrophilic surface: 146.123

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 3

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.