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MMsINC code: MMs01156424

Type: Neutral
Formula: C₁₅H₂₁N₃O

SMILES:

O=C1N(C)C(=Nc2c1cccc2)C(NCCCC)C

InChI:

InChI=1/C15H21N3O/c1-4-5-10-16-11(2)14-17-13-9-7-6-8-12(13)15(19)18(14)3/h6-9,11,16H,4-5,10H2,1-3H3/t11-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.088 kcal/mol

Physical Properties
Molecular Weight: 259.353 g/mol	logS: -3.22381	SlogP: 2.5804	Reactive groups: 0

Topological Properties
Globularity: 0.0748731	Sterimol/B1: 2.57268	Sterimol/B2: 3.70675	Sterimol/B3: 4.71201
Sterimol/B4: 6.59004	Sterimol/L: 16.1198

Surface and Volume Properties
Accessible surface: 527.196	Positive charged surface: 373.767	Negative charged surface: 153.43	Volume: 269.625
Hydrophobic surface: 429.225	Hydrophilic surface: 97.971

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

MMs01156425
COMGENEX-ZINC04734936