MMsINC Database Search


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MMsINC code: MMs01140508

Type: Neutral
Formula: C₂₂H₂₉N₅O

SMILES:

O=C(Nc1ccc(cc1C)C)N1Cc2c(nc(nc2N2CCCCC2)C)CC1

InChI:

InChI=1/C22H29N5O/c1-15-7-8-19(16(2)13-15)25-22(28)27-12-9-20-18(14-27)21(24-17(3)23-20)26-10-5-4-6-11-26/h7-8,13H,4-6,9-12,14H2,1-3H3,(H,25,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.2976 kcal/mol

Physical Properties
Molecular Weight: 379.508 g/mol	logS: -3.94925	SlogP: 4.24873	Reactive groups: 0

Topological Properties
Globularity: 0.0610362	Sterimol/B1: 2.70923	Sterimol/B2: 3.55359	Sterimol/B3: 4.73834
Sterimol/B4: 7.97131	Sterimol/L: 17.404

Surface and Volume Properties
Accessible surface: 683.676	Positive charged surface: 499.564	Negative charged surface: 184.112	Volume: 384
Hydrophobic surface: 619.663	Hydrophilic surface: 64.013

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.