MMsINC Database Search


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MMsINC code: MMs01047238

Type: Neutral
Formula: C₁₈H₂₃N₃O₃

SMILES:

O=C1N(CC(=O)N2C1CCC2)CC(=O)Nc1ccc(cc1)C(C)C

InChI:

InChI=1/C18H23N3O3/c1-12(2)13-5-7-14(8-6-13)19-16(22)10-20-11-17(23)21-9-3-4-15(21)18(20)24/h5-8,12,15H,3-4,9-11H2,1-2H3,(H,19,22)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.17 kcal/mol

Physical Properties
Molecular Weight: 329.4 g/mol	logS: -3.92571	SlogP: 1.5817	Reactive groups: 0

Topological Properties
Globularity: 0.0507056	Sterimol/B1: 2.77735	Sterimol/B2: 3.22214	Sterimol/B3: 4.69599
Sterimol/B4: 4.96449	Sterimol/L: 18.2657

Surface and Volume Properties
Accessible surface: 595.398	Positive charged surface: 419.072	Negative charged surface: 176.326	Volume: 322.625
Hydrophobic surface: 439.252	Hydrophilic surface: 156.146

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.