MMsINC Database Search


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MMsINC code: MMs01748945

Type: Neutral
Formula: C₁₆H₁₈N₄

SMILES:

[nH]1c2c(ncnc2N2CCCCC2)c2c1cc(cc2)C

InChI:

InChI=1/C16H18N4/c1-11-5-6-12-13(9-11)19-15-14(12)17-10-18-16(15)20-7-3-2-4-8-20/h5-6,9-10,19H,2-4,7-8H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.7445 kcal/mol

Physical Properties
Molecular Weight: 266.348 g/mol	logS: -3.85986	SlogP: 3.40982	Reactive groups: 0

Topological Properties
Globularity: 0.0301233	Sterimol/B1: 2.56231	Sterimol/B2: 3.06281	Sterimol/B3: 3.24683
Sterimol/B4: 7.52339	Sterimol/L: 15.0963

Surface and Volume Properties
Accessible surface: 503.579	Positive charged surface: 358.876	Negative charged surface: 139.689	Volume: 267.625
Hydrophobic surface: 415.154	Hydrophilic surface: 88.425

Pharmacophoric Properties
Hydrogen bond donors: 1	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.