MMsINC Database Search


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MMsINC code: MMs02142752

Type: Neutral
Formula: C₁₇H₂₆N₄O

SMILES:

O=C(Nc1ccc(cc1)C(C)(C)C)NCCN1CCN=C1C

InChI:

InChI=1/C17H26N4O/c1-13-18-9-11-21(13)12-10-19-16(22)20-15-7-5-14(6-8-15)17(2,3)4/h5-8H,9-12H2,1-4H3,(H2,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.1662 kcal/mol

Physical Properties
Molecular Weight: 302.422 g/mol	logS: -3.76532	SlogP: 2.8396	Reactive groups: 0

Topological Properties
Globularity: 0.0515512	Sterimol/B1: 2.5179	Sterimol/B2: 2.91098	Sterimol/B3: 5.25002
Sterimol/B4: 5.37206	Sterimol/L: 18.797

Surface and Volume Properties
Accessible surface: 600.672	Positive charged surface: 438.91	Negative charged surface: 161.762	Volume: 319.125
Hydrophobic surface: 440.217	Hydrophilic surface: 160.455

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.