MMsINC Database Search


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MMsINC code: MMs01163576

Type: Neutral
Formula: C₂₂H₃₁N₅O

SMILES:

O=C(NCCCC)N1Cc2c(nc(nc2N(C(C)C)C)-c2ccccc2)CC1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.2064 kcal/mol

Physical Properties
Molecular Weight: 381.524 g/mol	logS: -5.12884	SlogP: 4.12237	Reactive groups: 0

Topological Properties
Globularity: 0.131419	Sterimol/B1: 2.32232	Sterimol/B2: 5.5292	Sterimol/B3: 5.93361
Sterimol/B4: 6.44597	Sterimol/L: 19.3246

Surface and Volume Properties
Accessible surface: 701.401	Positive charged surface: 499.522	Negative charged surface: 196.138	Volume: 397.25
Hydrophobic surface: 586.961	Hydrophilic surface: 114.44

Pharmacophoric Properties
Hydrogen bond donors: 1	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.