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MMsINC code: MMs02329248

Type: Neutral
Formula: C₁₆H₂₅N₃O

SMILES:

O=C(N)C(NC1CCN(CC1)Cc1ccccc1)CC

InChI:

InChI=1/C16H25N3O/c1-2-15(16(17)20)18-14-8-10-19(11-9-14)12-13-6-4-3-5-7-13/h3-7,14-15,18H,2,8-12H2,1H3,(H2,17,20)/t15-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=51.9788 kcal/mol

Physical Properties
Molecular Weight: 275.396 g/mol	logS: -2.38319	SlogP: 1.7709	Reactive groups: 0

Topological Properties
Globularity: 0.101526	Sterimol/B1: 2.22978	Sterimol/B2: 2.72198	Sterimol/B3: 4.55846
Sterimol/B4: 6.95034	Sterimol/L: 14.9544

Surface and Volume Properties
Accessible surface: 537.087	Positive charged surface: 381.105	Negative charged surface: 155.982	Volume: 292.375
Hydrophobic surface: 408.332	Hydrophilic surface: 128.755

Pharmacophoric Properties
Hydrogen bond donors: 2	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

MMs02329249
NCID-ZINC01699047