MMsINC Database Search


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MMsINC code: MMs00373380

Type: Neutral
Formula: C₂₁H₂₂N₄O

SMILES:

O=C(N1c2n(ncn2)C(CC1c1ccc(cc1)C)c1ccc(cc1)C)C

InChI:

InChI=1/C21H22N4O/c1-14-4-8-17(9-5-14)19-12-20(18-10-6-15(2)7-11-18)25-21(22-13-23-25)24(19)16(3)26/h4-11,13,19-20H,12H2,1-3H3/t19-,20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.192 kcal/mol

Physical Properties
Molecular Weight: 346.434 g/mol	logS: -5.41684	SlogP: 4.17324	Reactive groups: 0

Topological Properties
Globularity: 0.168761	Sterimol/B1: 3.47998	Sterimol/B2: 4.7487	Sterimol/B3: 6.28675
Sterimol/B4: 7.05447	Sterimol/L: 15.4229

Surface and Volume Properties
Accessible surface: 602.249	Positive charged surface: 371.586	Negative charged surface: 230.663	Volume: 344.625
Hydrophobic surface: 506.973	Hydrophilic surface: 95.276

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.