MMsINC Database Search


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MMsINC code: MMs00949602

Type: Neutral
Formula: C₂₄H₂₃N₅O₃

SMILES:

O1CCN(CC1)c1ccc(cc1)-c1nc2n(C=CN=C2)c1Nc1cc2OCCOc2cc1

InChI:

InChI=1/C24H23N5O3/c1-4-19(28-9-11-30-12-10-28)5-2-17(1)23-24(29-8-7-25-16-22(29)27-23)26-18-3-6-20-21(15-18)32-14-13-31-20/h1-8,15-16,26H,9-14H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=205.646 kcal/mol

Physical Properties
Molecular Weight: 429.48 g/mol	logS: -4.79922	SlogP: 3.7622	Reactive groups: 0

Topological Properties
Globularity: 0.0472613	Sterimol/B1: 3.28121	Sterimol/B2: 4.32027	Sterimol/B3: 5.10282
Sterimol/B4: 9.18462	Sterimol/L: 16.8494

Surface and Volume Properties
Accessible surface: 687.461	Positive charged surface: 525.625	Negative charged surface: 161.835	Volume: 401.875
Hydrophobic surface: 569.982	Hydrophilic surface: 117.479

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	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.