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MMsINC code: MMs01258016

Type: Neutral
Formula: C₁₄H₂₁N₃O

SMILES:

O=C(N1CCN(CC1)C)C(N)Cc1ccccc1

InChI:

InChI=1/C14H21N3O/c1-16-7-9-17(10-8-16)14(18)13(15)11-12-5-3-2-4-6-12/h2-6,13H,7-11,15H2,1H3/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.1852 kcal/mol

Physical Properties
Molecular Weight: 247.342 g/mol	logS: -1.22458	SlogP: 0.33037	Reactive groups: 0

Topological Properties
Globularity: 0.0667021	Sterimol/B1: 2.53194	Sterimol/B2: 2.77309	Sterimol/B3: 4.12594
Sterimol/B4: 6.43727	Sterimol/L: 14.5441

Surface and Volume Properties
Accessible surface: 481.356	Positive charged surface: 353.071	Negative charged surface: 128.285	Volume: 257.625
Hydrophobic surface: 403.646	Hydrophilic surface: 77.71

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs01258017
ENAMINE-ZINC02624942