MMsINC Database Search


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MMsINC code: MMs00179471

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O1CCN(CC1)c1ccc(cc1)C1n2nc(cc2-c2c(N1)cccc2)C

InChI:

InChI=1/C21H22N4O/c1-15-14-20-18-4-2-3-5-19(18)22-21(25(20)23-15)16-6-8-17(9-7-16)24-10-12-26-13-11-24/h2-9,14,21-22H,10-13H2,1H3/t21-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=183.684 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -4.23632	SlogP: 3.76302	Reactive groups: 0

Topological Properties
Globularity: 0.142143	Sterimol/B1: 2.2254	Sterimol/B2: 2.61135	Sterimol/B3: 5.35878
Sterimol/B4: 10.3138	Sterimol/L: 13.9652

Surface and Volume Properties
Accessible surface: 605.682	Positive charged surface: 415.99	Negative charged surface: 189.691	Volume: 339.875
Hydrophobic surface: 535.48	Hydrophilic surface: 70.202

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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: no related molecules available.