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MMsINC code: MMs03548686

Type: Neutral
Formula: C₁₆H₂₅N₃O

SMILES:

O=C(NC(CC)C)N1CCN(CC1)Cc1ccccc1

InChI:

InChI=1/C16H25N3O/c1-3-14(2)17-16(20)19-11-9-18(10-12-19)13-15-7-5-4-6-8-15/h4-8,14H,3,9-13H2,1-2H3,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.1232 kcal/mol

Physical Properties
Molecular Weight: 275.396 g/mol	logS: -2.16916	SlogP: 2.5787	Reactive groups: 0

Topological Properties
Globularity: 0.0716973	Sterimol/B1: 2.3005	Sterimol/B2: 2.44458	Sterimol/B3: 4.78519
Sterimol/B4: 5.46359	Sterimol/L: 16.7224

Surface and Volume Properties
Accessible surface: 552.246	Positive charged surface: 400.86	Negative charged surface: 151.386	Volume: 293.375
Hydrophobic surface: 473.819	Hydrophilic surface: 78.427

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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

MMs03548687
PUBCHEM-ZINC06120901