MMsINC Database Search


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MMsINC code: MMs00373381

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)=122.21 kcal/mol

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

Topological Properties
Globularity: 0.11709	Sterimol/B1: 2.85915	Sterimol/B2: 3.09358	Sterimol/B3: 5.00738
Sterimol/B4: 8.29763	Sterimol/L: 16.5099

Surface and Volume Properties
Accessible surface: 600.731	Positive charged surface: 394.115	Negative charged surface: 206.616	Volume: 344
Hydrophobic surface: 523.511	Hydrophilic surface: 77.22

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.