MMsINC Database Search


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MMsINC code: MMs00373379

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-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.078 kcal/mol

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

Topological Properties
Globularity: 0.165406	Sterimol/B1: 3.49874	Sterimol/B2: 4.47893	Sterimol/B3: 6.23481
Sterimol/B4: 6.95398	Sterimol/L: 15.4122

Surface and Volume Properties
Accessible surface: 607.159	Positive charged surface: 371.674	Negative charged surface: 235.485	Volume: 343.125
Hydrophobic surface: 511.559	Hydrophilic surface: 95.6

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.