MMsINC Database Search


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MMsINC code: MMs02891405

Type: Neutral
Formula: C₁₅H₂₃N₃O

SMILES:

O=C(NC(C)(C)C)N1CCN(CC1)c1ccccc1

InChI:

InChI=1/C15H23N3O/c1-15(2,3)16-14(19)18-11-9-17(10-12-18)13-7-5-4-6-8-13/h4-8H,9-12H2,1-3H3,(H,16,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.111 kcal/mol

Physical Properties
Molecular Weight: 261.369 g/mol	logS: -2.35056	SlogP: 2.3167	Reactive groups: 0

Topological Properties
Globularity: 0.068369	Sterimol/B1: 3.2784	Sterimol/B2: 3.58671	Sterimol/B3: 4.03785
Sterimol/B4: 5.12456	Sterimol/L: 15.715

Surface and Volume Properties
Accessible surface: 511.758	Positive charged surface: 365.852	Negative charged surface: 145.906	Volume: 272.375
Hydrophobic surface: 428.294	Hydrophilic surface: 83.464

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

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.