MMsINC Database Search


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MMsINC code: MMs00041815

Type: Neutral
Formula: C₁₈H₂₂N₂O₃

SMILES:

OC(=O)c1ccccc1C(=O)NCC1N2CC(C(C1)CC2)C=C

InChI:

InChI=1/C18H22N2O3/c1-2-12-11-20-8-7-13(12)9-14(20)10-19-17(21)15-5-3-4-6-16(15)18(22)23/h2-6,12-14H,1,7-11H2,(H,19,21)(H,22,23)/t12-,13-,14+/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=90.4174 kcal/mol

Physical Properties
Molecular Weight: 314.385 g/mol	logS: -2.74201	SlogP: 2.011	Reactive groups: 0

Topological Properties
Globularity: 0.104734	Sterimol/B1: 2.32795	Sterimol/B2: 3.88212	Sterimol/B3: 3.91756
Sterimol/B4: 7.59049	Sterimol/L: 14.4119

Surface and Volume Properties
Accessible surface: 560.646	Positive charged surface: 382.754	Negative charged surface: 177.892	Volume: 305.75
Hydrophobic surface: 407.35	Hydrophilic surface: 153.296

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.