MMsINC Database Search


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MMsINC code: MMs01208091

Type: Neutral
Formula: C₂₂H₃₁N₅O

SMILES:

O=C(N(C)C)N1CCN(CC1)c1nc(nc(CC)c1Cc1cc(ccc1)C)C

InChI:

InChI=1/C22H31N5O/c1-6-20-19(15-18-9-7-8-16(2)14-18)21(24-17(3)23-20)26-10-12-27(13-11-26)22(28)25(4)5/h7-9,14H,6,10-13,15H2,1-5H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.454 kcal/mol

Physical Properties
Molecular Weight: 381.524 g/mol	logS: -3.26136	SlogP: 3.05018	Reactive groups: 0

Topological Properties
Globularity: 0.134114	Sterimol/B1: 2.43528	Sterimol/B2: 4.2508	Sterimol/B3: 6.60749
Sterimol/B4: 8.27421	Sterimol/L: 16.027

Surface and Volume Properties
Accessible surface: 665.032	Positive charged surface: 499.034	Negative charged surface: 165.998	Volume: 393.5
Hydrophobic surface: 579.288	Hydrophilic surface: 85.744

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

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.