MMsINC Database Search


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MMsINC code: MMs01063055

Type: Neutral
Formula: C₁₄H₁₉N₃O₂

SMILES:

O=C1Nc2cc(ccc2N(C1)C)C(=O)NCCCC

InChI:

InChI=1/C14H19N3O2/c1-3-4-7-15-14(19)10-5-6-12-11(8-10)16-13(18)9-17(12)2/h5-6,8H,3-4,7,9H2,1-2H3,(H,15,19)(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.047 kcal/mol

Physical Properties
Molecular Weight: 261.325 g/mol	logS: -2.85355	SlogP: 1.6048	Reactive groups: 0

Topological Properties
Globularity: 0.0280424	Sterimol/B1: 3.11869	Sterimol/B2: 3.24276	Sterimol/B3: 3.41921
Sterimol/B4: 4.82016	Sterimol/L: 17.1878

Surface and Volume Properties
Accessible surface: 515.186	Positive charged surface: 374.214	Negative charged surface: 140.972	Volume: 258.875
Hydrophobic surface: 366.009	Hydrophilic surface: 149.177

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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: no related molecules available.