MMsINC Database Search


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MMsINC code: MMs02613899

Type: Neutral
Formula: C₁₉H₂₃N₅O

SMILES:

O=C(N1Cc2c(nc(nc2N2CCCCC2)-c2ccncc2)CC1)C

InChI:

InChI=1/C19H23N5O/c1-14(25)24-12-7-17-16(13-24)19(23-10-3-2-4-11-23)22-18(21-17)15-5-8-20-9-6-15/h5-6,8-9H,2-4,7,10-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.3881 kcal/mol

Physical Properties
Molecular Weight: 337.427 g/mol	logS: -3.09237	SlogP: 2.69987	Reactive groups: 0

Topological Properties
Globularity: 0.0988704	Sterimol/B1: 2.94369	Sterimol/B2: 4.33455	Sterimol/B3: 5.44348
Sterimol/B4: 8.35151	Sterimol/L: 15.3698

Surface and Volume Properties
Accessible surface: 595.684	Positive charged surface: 449.958	Negative charged surface: 140.323	Volume: 330.25
Hydrophobic surface: 510.933	Hydrophilic surface: 84.751

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.