MMsINC Database Search


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MMsINC code: MMs01862827

Type: Neutral
Formula: C₂₄H₂₇N₅O

SMILES:

O(CC)c1cc2c3ncnc(N4CCN(CC4)c4cc(ccc4C)C)c3[nH]c2cc1

InChI:

InChI=1/C24H27N5O/c1-4-30-18-7-8-20-19(14-18)22-23(27-20)24(26-15-25-22)29-11-9-28(10-12-29)21-13-16(2)5-6-17(21)3/h5-8,13-15,27H,4,9-12H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=184.971 kcal/mol

Physical Properties
Molecular Weight: 401.514 g/mol	logS: -5.51436	SlogP: 4.45324	Reactive groups: 0

Topological Properties
Globularity: 0.0481496	Sterimol/B1: 4.00397	Sterimol/B2: 4.22054	Sterimol/B3: 4.40814
Sterimol/B4: 7.2621	Sterimol/L: 21.1678

Surface and Volume Properties
Accessible surface: 707.697	Positive charged surface: 497.227	Negative charged surface: 204.493	Volume: 399.25
Hydrophobic surface: 579.733	Hydrophilic surface: 127.964

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.