MMsINC Database Search


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MMsINC code: MMs02048843

Type: Neutral
Formula: C₁₇H₂₅N₃O₃

SMILES:

O=C1N(CC(NC(=O)NC(COC)C)C1)c1cc(C)c(cc1)C

InChI:

InChI=1/C17H25N3O3/c1-11-5-6-15(7-12(11)2)20-9-14(8-16(20)21)19-17(22)18-13(3)10-23-4/h5-7,13-14H,8-10H2,1-4H3,(H2,18,19,22)/t13-,14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.5075 kcal/mol

Physical Properties
Molecular Weight: 319.405 g/mol	logS: -2.94322	SlogP: 1.74284	Reactive groups: 1

Topological Properties
Globularity: 0.0824861	Sterimol/B1: 3.19394	Sterimol/B2: 3.79117	Sterimol/B3: 5.25809
Sterimol/B4: 6.51219	Sterimol/L: 17.3287

Surface and Volume Properties
Accessible surface: 615.921	Positive charged surface: 445.276	Negative charged surface: 170.645	Volume: 320.75
Hydrophobic surface: 505.001	Hydrophilic surface: 110.92

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.