MMsINC Database Search


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MMsINC code: MMs02807629

Type: Neutral
Formula: C₁₉H₂₂N₄

SMILES:

n1c2cc(N)ccc2n(c1-c1cc(N)ccc1)C1CCCCC1

InChI:

InChI=1/C19H22N4/c20-14-6-4-5-13(11-14)19-22-17-12-15(21)9-10-18(17)23(19)16-7-2-1-3-8-16/h4-6,9-12,16H,1-3,7-8,20-21H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.5507 kcal/mol

Physical Properties
Molecular Weight: 306.413 g/mol	logS: -5.29715	SlogP: 4.4684	Reactive groups: 0

Topological Properties
Globularity: 0.0745129	Sterimol/B1: 2.097	Sterimol/B2: 4.46301	Sterimol/B3: 5.05621
Sterimol/B4: 6.69455	Sterimol/L: 14.5992

Surface and Volume Properties
Accessible surface: 539.488	Positive charged surface: 375.335	Negative charged surface: 164.153	Volume: 307.375
Hydrophobic surface: 396.699	Hydrophilic surface: 142.789

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.