MMsINC Database Search


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MMsINC code: MMs00373367

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(N1c2n(ncn2)C(CC1c1ccccc1)c1ccc(cc1)C)CC

InChI:

InChI=1/C21H22N4O/c1-3-20(26)24-18(16-7-5-4-6-8-16)13-19(25-21(24)22-14-23-25)17-11-9-15(2)10-12-17/h4-12,14,18-19H,3,13H2,1-2H3/t18-,19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.5937 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -5.14469	SlogP: 4.25492	Reactive groups: 0

Topological Properties
Globularity: 0.148888	Sterimol/B1: 2.32999	Sterimol/B2: 3.35052	Sterimol/B3: 5.50314
Sterimol/B4: 9.75356	Sterimol/L: 15.3341

Surface and Volume Properties
Accessible surface: 603.703	Positive charged surface: 383.987	Negative charged surface: 219.716	Volume: 343.625
Hydrophobic surface: 504.542	Hydrophilic surface: 99.161

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.