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MMsINC code: MMs02645689

Type: Neutral
Formula: C₁₅H₂₃N₃O

SMILES:

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

InChI:

InChI=1/C15H23N3O/c1-12(16)15(19)17-14-7-9-18(10-8-14)11-13-5-3-2-4-6-13/h2-6,12,14H,7-11,16H2,1H3,(H,17,19)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.786 kcal/mol

Physical Properties
Molecular Weight: 261.369 g/mol	logS: -1.99985	SlogP: 1.3808	Reactive groups: 0

Topological Properties
Globularity: 0.0686866	Sterimol/B1: 3.48712	Sterimol/B2: 3.72371	Sterimol/B3: 4.20632
Sterimol/B4: 4.53813	Sterimol/L: 15.9853

Surface and Volume Properties
Accessible surface: 525.531	Positive charged surface: 376.591	Negative charged surface: 148.94	Volume: 274.5
Hydrophobic surface: 404.129	Hydrophilic surface: 121.402

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

MMs02645690
PUBCHEM-ZINC00252321