MMsINC Database Search


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MMsINC code: MMs00813997

Type: Neutral
Formula: C₁₆H₂₅N₃O₃

SMILES:

O(Cc1ccccc1)CC(O)CN1CCC(CC1)C(=O)NN

InChI:

InChI=1/C16H25N3O3/c17-18-16(21)14-6-8-19(9-7-14)10-15(20)12-22-11-13-4-2-1-3-5-13/h1-5,14-15,20H,6-12,17H2,(H,18,21)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8722 kcal/mol

Physical Properties
Molecular Weight: 307.394 g/mol	logS: -1.76378	SlogP: 0.5324	Reactive groups: 0

Topological Properties
Globularity: 0.0488515	Sterimol/B1: 2.51328	Sterimol/B2: 3.42914	Sterimol/B3: 4.02946
Sterimol/B4: 5.43055	Sterimol/L: 19.8213

Surface and Volume Properties
Accessible surface: 604.379	Positive charged surface: 432.475	Negative charged surface: 171.903	Volume: 307
Hydrophobic surface: 427.675	Hydrophilic surface: 176.704

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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

MMs00813998
CHEMBRIDGE-ZINC04952021